DOI: 10.1021/ja030245m. The Role of the HOOO<sup>-</sup> Anion in the Ozonation of Alcohols: Large Differences in the Gas-Phase and in the Solution-Phase Mechanism

The Role of the HOOO- Anion in the Ozonation of Alcohols: Large Differences in the Gas-Phase and in the Solution-Phase Mechanism

10.1021/ja030245m

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

Wu, A., Cremer, D., & PlesniÄar, B. (2003). The Role of the HOOO- Anion in the Ozonation of Alcohols:â Large Differences in the Gas-Phase and in the Solution-Phase Mechanism. Journal of the American Chemical Society, 125(31), 9395â9402.

Authors 3

Anan Wu (first)
Dieter Cremer (additional)
Božo Plesničar (additional)

References 97 Referenced 21

{'key': 'ja030245mb00001/ja030245mb00001_1', 'volume-title': 'Ozonation in Organic Chemistry', 'author': 'Bailey P. S.', 'year': '1982'} / Ozonation in Organic Chemistry by Bailey P. S. (1982)
10.1021/ja981568z / J. Am. Chem. Soc. by Plesničar B. (1998)
10.1002/(SICI)1521-3765(20000303)6:5<809::AID-CHEM809>3.0.CO;2-8 / Chem.-Eur. J. by Plesničar B. (2000)
10.1021/ja017320i / J. Am. Chem. Soc. by Cerkovnik J. (2002)
10.1021/ja012553v / J. Am. Chem. Soc. by Kraka E. (2002)
10.1021/ja0276319 / J. Am. Chem. Soc. by Plesničar B. (2002)
{'key': 'ja030245mb00007/ja030245mb00007_1', 'volume-title': 'Organic Peroxides', 'author': 'Plesničar', 'year': '1992'} / Organic Peroxides by Plesničar (1992)
(b) de Meijere, A.; Wolf, F. InOrganischePeroxo-Verbindungen; Kropf, H., Ed; George Thieme Verlag: Stuttgart-New York, 1988; Vol. E13, p 971.
{'key': 'ja030245mb00008/ja030245mb00008_1', 'first-page': '1', 'volume': '12', 'author': 'Kaufman M.', 'year': '1983', 'journal-title': 'Prog. React. Kinet.'} / Prog. React. Kinet. by Kaufman M. (1983)
{'key': 'ja030245mb00009/ja030245mb00009_1', 'volume-title': 'Studies in Organic Chemistry 15', 'author': 'Razumovskii S. D.', 'year': '1984'} / Studies in Organic Chemistry 15 by Razumovskii S. D. (1984)
{'key': 'ja030245mb00010/ja030245mb00010_1', 'volume-title': 'Patent', 'author': 'Eden J.', 'year': '1998'} / Patent by Eden J. (1998)
10.1039/b101230o / J. Chem. Soc., Perkin Trans. 2 by Munoz F. (2001)
10.1039/b004417m / J. Chem. Soc., Perkin Trans. 2 by Munoz F. (2000)
10.1021/es971044j / Environ. Sci. Technol. by Dowideit P. (1998)
10.1016/S0043-1354(01)00086-0 / J. Water Res. by Pietsch J. (2001)
{'key': 'ja030245mb00012/ja030245mb00012_2', 'volume-title': 'Eng', 'author': 'Pietsch J.', 'year': '1999'} / Eng by Pietsch J. (1999)
10.2166/wst.1997.0459 / Water Sci. Technol. by Kang J. W. (1997)
{'key': 'ja030245mb00014/ja030245mb00014_1', 'volume-title': 'Eng', 'author': 'Hureiki L.', 'year': '1998'} / Eng by Hureiki L. (1998)
{'key': 'ja030245mb00015/ja030245mb00015_1', 'first-page': '17', 'volume': '14', 'author': 'Richelmi P.', 'year': '2001', 'journal-title': 'Riv. Neurol.'} / Riv. Neurol. by Richelmi P. (2001)
{'key': 'ja030245mb00016/ja030245mb00016_1', 'volume-title': 'Atmospheric Chemistry:\u2009 Fundamentals and Experimental Techniques', 'author': 'Finlayson-Pitts B. J.', 'year': '1986'} / Atmospheric Chemistry: Fundamentals and Experimental Techniques by Finlayson-Pitts B. J. (1986)
10.1063/1.436435 / J. Chem. Phys. by For HOOOH (1978)
10.1139/v70-581 / Can. J. Chem. by For HOOOH (1970)
10.1073/pnas.202596799 / Proc. Natl. Acad. Sci. U.S.A. by Xu X. (2002)
10.1126/science.1067235 / Science by Engdahl A. (2002)
10.1063/1.1680001 / J. Chem Phys. by For (1973)
10.1126/science.1062722 / Science by Wentworth P. (2001)
10.1021/ja00486a039 / J. Am. Chem. Soc. by Bailey P. S. (1978)
10.1021/ba-1968-0077.ch059 / Adv. Chem. Ser. by Whiting M. C. (1968)
10.1021/ja00529a037 / J. Am. Chem. Soc. by Nangia P. S. (1980)
10.1021/ja00284a035 / J. Am. Chem. Soc. by Giamalva D. H. (1986)
10.1021/jo00250a005 / J. Org. Chem. by Giamalva D. H. (1988)
{'key': 'ja030245mb00026/ja030245mb00026_1', 'first-page': '1706', 'volume-title': 'D. Encyclopedia of Computational Chemistry', 'volume': '3', 'author': 'For', 'year': '1998'} / D. Encyclopedia of Computational Chemistry by For (1998)
10.1103/PhysRev.140.A1133 / Phys. Rev. A by Kohn W. (1965)
10.1007/BF00533485 / Theor. Chim. Acta by Hariharan P. C. (1973)
10.1080/00268979609482402 / Mol. Phys. by Kim S. J. (1996)
10.1021/ja961983w / J. Am. Chem. Soc. by Kraka E. (1996)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee C. (1988)
10.1016/0009-2614(94)01027-7 / Chem. Phys. Lett. by Kristyan S. (1994)
10.1016/0009-2614(94)01402-H / Chem. Phys. Lett. by Perez-Jorda J. M. (1995)
10.1002/jcc.540161102 / J. Comput. Chem. by Hobza P. (1995)
10.1021/ja00108a036 / J. Am. Chem. Soc. by Ruiz E. (1995)
10.1021/jp970586k / J. Phys. Chem. A by Wesolowski T. A. (1997)
10.1006/jmsp.2000.8263 / J. Mol. Spectrosc. by Christen D. (2000)
(b) Sosa, C. P.; Carpenter, J. E.; Novoa, J. J. InACS Symposium Series 629, Chemical Applications of Density-FunctionalTheory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996; p 131.
{'key': 'ja030245mb00034/ja030245mb00034_3', 'volume-title': 'W.', 'author': 'For', 'year': '2000'} / W. by For (2000)
10.1063/1.434318 / J. Chem. Phys. by Seeger R. (1977)
10.1063/1.471637 / J. Chem. Phys. by Bauernschmitt R. (1996)
10.1080/00268970110083564 / Mol. Phys. by Cremer D. (2001)
10.1021/jp993122q / J. Phys. Chem. A by Gräfenstein J. (2000)
10.3390/i3040360 / Int. J. Mol. Sci. by Gräfenstein J. (2002)
10.1063/1.450026 / J. Chem. Phys. by Schlegel H. B. (1986)
10.1021/j100322a014 / J. Phys. Chem. by Schlegel H. B. (1988)
10.1063/1.455978 / J. Chem. Phys. by McDouall J. J. W. (1989)
10.1063/1.467312 / J. Chem. Phys. by Chen W. (1994)
10.1080/00268970110111788 / Mol. Phys. by Polo V. (2002)
10.1007/s00214-002-0331-4 / Theor. Chem. Acc. by Polo V. (2002)
10.1016/S0009-2614(01)01478-6 / Chem. Phys. Lett. by Polo V. (2002)
10.1007/s00214-002-0398-y / Theor. Chem. Acc. by Polo V. (2003)
{'key': 'ja030245mb00039/ja030245mb00039_1', 'first-page': '159', 'volume': '64', 'author': 'Noodleman L.', 'year': '1982', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Noodleman L. (1982)
10.1063/1.463297 / J. Chem. Phys. by Merkle R. (1992)
10.1021/jp972378y / J. Phys. Chem. A by Bally T. (1997)
10.1063/1.1332989 / J. Chem. Phys. by Chermette H. (2001)
10.1021/jp983195u / J. Phys. Chem. by Sodupe M. (1999)
10.1016/0009-2614(94)87024-1 / Chem. Phys. Lett. by Gill P. M. W. (1994)
10.1007/s002140050318 / Theor. Chem. Acc. by Csonka G. I. (1998)
(c) See also: Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. InACS Symposium Series 629, Chemical Applications ofDensity-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996; p 343.
10.1063/1.468801 / J. Chem. Phys. by Porezag D. (1995)
(a) Gräfenstein, J.; Polo, V.; Kraka, E.; Cremer, D.J. Chem. Phys.2003, submitted.
10.1103/PhysRevB.23.5048 / Phys. Rev. B by Perdew J. P. (1981)
10.1063/1.454104 / J. Chem. Phys. by Pederson M. R. (1988)
10.1021/j100717a029 / J. Phys. Chem. by Fukui K. (1970)
10.1021/ar00072a001 / Acc. Chem. Res. by Fukui K. (1981)
10.1080/00268977000101561 / Mol. Phys. by Boys F. (1970)
10.1021/jp960488j / J. Phys. Chem. by Foresman J. B. (1996)
10.1063/1.457001 / J. Chem. Phys. by Gough K. M. (1989)
{'key': 'ja030245mb00046/ja030245mb00046_1', 'volume-title': 'CRC Press LLC', 'author': 'Handbook CD-ROM', 'year': '2000'} / CRC Press LLC by Handbook CD-ROM (2000)
10.1016/0166-1280(88)80248-3 / J. Mol. Struct. (THEOCHEM) by Carpenter J. E. (1988)
10.1063/1.445134 / J. Chem. Phys. by Reed A. E. (1983)
10.1021/cr00088a005 / Chem. Rev. by Reed A. E. (1988)
(a) Kraka, E.; Cremer, D. InTheoretical Models of the ChemicalBond, Part 2: The Concept of the Chemical Bond; Maksic, Z. B., Ed.; Springer, 1990; p 453. (10.1007/978-3-642-61277-0_12)
10.1002/anie.198406271 / Angew. Chem., Int. Ed. Engl. by Cremer D. (1984)
{'key': 'ja030245mb00048/ja030245mb00048_3', 'first-page': '1259', 'volume': '57', 'author': 'Cremer D.', 'year': '1984', 'journal-title': 'Croat. Chem. Acta'} / Croat. Chem. Acta by Cremer D. (1984)
{'key': 'ja030245mb00049/ja030245mb00049_1', 'volume-title': 'COLOGNE 2002', 'author': 'Kraka E.', 'year': '2002'} / COLOGNE 2002 by Kraka E. (2002)
{'key': 'ja030245mb00050/ja030245mb00050_1', 'volume-title': 'Gaussian 98, revision A3', 'author': 'Frisch M. J.', 'year': '1998'} / Gaussian 98, revision A3 by Frisch M. J. (1998)
{'key': 'ja030245mb00051/ja030245mb00051_1', 'volume-title': 'Thermochemistry of Organic and Organometallic Compounds', 'author': 'Cox J. D.', 'year': '1970'} / Thermochemistry of Organic and Organometallic Compounds by Cox J. D. (1970)
{'key': 'ja030245mb00051/ja030245mb00051_2', 'volume-title': 'MD 20899', 'author': 'Standard Reference Database', 'year': '1994'} / MD 20899 by Standard Reference Database (1994)
10.1007/978-94-009-4099-4 / Thermochemical Data of Organic Compounds by Pedley J. B. (1986)
10.1016/0022-2852(91)90020-B / J. Mol. Spectrosc. by Gillies J. Z. (1991)
10.1021/jp984631f / J. Phys. Chem. A by Wrobel R. (1999)
10.1016/0009-2614(94)00140-5 / Chem. Phys. Lett. by Hall R. J. (1994)
10.1039/p29920002151 / J. Chem. Soc., Perkin Trans. 2 by Woodcock S. (1992)
10.1021/jp981786e / J. Phys. Chem. A by Speranza M. (1998)
10.1021/ja00456a062 / J. Am. Chem. Soc. by Pollack S. K. (1977)
10.1021/j100151a017 / J. Phys. Chem. by Dimitrova Y. (1993)
{'key': 'ja030245mb00058/ja030245mb00058_1', 'first-page': '1107', 'volume': '75', 'author': 'Khursan S. L.', 'year': '2001', 'journal-title': 'Russ. J. Phys. Chem.'} / Russ. J. Phys. Chem. by Khursan S. L. (2001)

Dates

Type	When
Created	22 years ago (July 30, 2003, 1:48 a.m.)
Deposited	3 years, 10 months ago (Oct. 17, 2021, 2:34 p.m.)
Indexed	1 year, 10 months ago (Oct. 16, 2023, 10:34 a.m.)
Issued	22 years, 1 month ago (July 9, 2003)
Published	22 years, 1 month ago (July 9, 2003)
Published Online	22 years, 1 month ago (July 9, 2003)
Published Print	22 years ago (Aug. 1, 2003)

Funders 0

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BibTeX

@article{Wu_2003, title={The Role of the HOOO- Anion in the Ozonation of Alcohols: Large Differences in the Gas-Phase and in the Solution-Phase Mechanism}, volume={125}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja030245m}, DOI={10.1021/ja030245m}, number={31}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Wu, Anan and Cremer, Dieter and Plesničar, Božo}, year={2003}, month=jul, pages={9395–9402} }

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      "first-page": "8462",
      "DOI": "10.1021/ja012553v",
      "volume": "124",
      "author": "Kraka E.",
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      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00006/ja030245mb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "11260",
      "DOI": "10.1021/ja0276319",
      "volume": "124",
      "author": "Plesni\u010dar B.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
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      "key": "ja030245mb00007/ja030245mb00007_1",
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      "key": "ja030245mb00007/ja030245mb00007_2",
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    },
    {
      "key": "ja030245mb00008/ja030245mb00008_1",
      "first-page": "1",
      "volume": "12",
      "author": "Kaufman M.",
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    },
    {
      "key": "ja030245mb00009/ja030245mb00009_1",
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      "year": "1984"
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    {
      "key": "ja030245mb00010/ja030245mb00010_1",
      "volume-title": "Patent",
      "author": "Eden J.",
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      "key": "ja030245mb00011/ja030245mb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "1109",
      "DOI": "10.1039/b101230o",
      "author": "Munoz F.",
      "year": "2001",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "ja030245mb00011/ja030245mb00011_2",
      "doi-asserted-by": "crossref",
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    {
      "key": "ja030245mb00011/ja030245mb00011_3",
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      "first-page": "1112",
      "DOI": "10.1021/es971044j",
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      "key": "ja030245mb00012/ja030245mb00012_1",
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      "year": "2001",
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      "first-page": "299",
      "DOI": "10.2166/wst.1997.0459",
      "volume": "36",
      "author": "Kang J. W.",
      "year": "1997",
      "journal-title": "Water Sci. Technol."
    },
    {
      "key": "ja030245mb00014/ja030245mb00014_1",
      "volume-title": "Eng",
      "author": "Hureiki L.",
      "year": "1998"
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    {
      "key": "ja030245mb00015/ja030245mb00015_1",
      "first-page": "17",
      "volume": "14",
      "author": "Richelmi P.",
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      "journal-title": "Riv. Neurol."
    },
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      "key": "ja030245mb00016/ja030245mb00016_1",
      "volume-title": "Atmospheric Chemistry:\u2009 Fundamentals and Experimental Techniques",
      "author": "Finlayson-Pitts B. J.",
      "year": "1986"
    },
    {
      "key": "ja030245mb00017/ja030245mb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "4456",
      "DOI": "10.1063/1.436435",
      "volume": "69",
      "author": "For HOOOH",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00018/ja030245mb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "3473",
      "DOI": "10.1139/v70-581",
      "volume": "48",
      "author": "For HOOOH",
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      "journal-title": "Can. J. Chem."
    },
    {
      "key": "ja030245mb00019/ja030245mb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "15308",
      "DOI": "10.1073/pnas.202596799",
      "volume": "99",
      "author": "Xu X.",
      "year": "2002",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ja030245mb00019/ja030245mb00019_2",
      "doi-asserted-by": "crossref",
      "first-page": "482",
      "DOI": "10.1126/science.1067235",
      "volume": "295",
      "author": "Engdahl A.",
      "year": "2002",
      "journal-title": "Science"
    },
    {
      "key": "ja030245mb00020/ja030245mb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "6220",
      "DOI": "10.1063/1.1680001",
      "volume": "59",
      "author": "For",
      "year": "1973",
      "journal-title": "J. Chem Phys."
    },
    {
      "key": "ja030245mb00021/ja030245mb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "1806",
      "DOI": "10.1126/science.1062722",
      "volume": "293",
      "author": "Wentworth P.",
      "year": "2001",
      "journal-title": "Science"
    },
    {
      "key": "ja030245mb00022/ja030245mb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "5826",
      "DOI": "10.1021/ja00486a039",
      "volume": "100",
      "author": "Bailey P. S.",
      "year": "1978",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00023/ja030245mb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "4",
      "DOI": "10.1021/ba-1968-0077.ch059",
      "volume": "77",
      "author": "Whiting M. C.",
      "year": "1968",
      "journal-title": "Adv. Chem. Ser."
    },
    {
      "key": "ja030245mb00024/ja030245mb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "3105",
      "DOI": "10.1021/ja00529a037",
      "volume": "102",
      "author": "Nangia P. S.",
      "year": "1980",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00025/ja030245mb00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "7678",
      "DOI": "10.1021/ja00284a035",
      "volume": "108",
      "author": "Giamalva D. H.",
      "year": "1986",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00025/ja030245mb00025_2",
      "doi-asserted-by": "crossref",
      "first-page": "3429",
      "DOI": "10.1021/jo00250a005",
      "volume": "53",
      "author": "Giamalva D. H.",
      "year": "1988",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "ja030245mb00026/ja030245mb00026_1",
      "first-page": "1706",
      "volume-title": "D. Encyclopedia of Computational Chemistry",
      "volume": "3",
      "author": "For",
      "year": "1998"
    },
    {
      "key": "ja030245mb00027/ja030245mb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn W.",
      "year": "1965",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "ja030245mb00028/ja030245mb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "213",
      "DOI": "10.1007/BF00533485",
      "volume": "28",
      "author": "Hariharan P. C.",
      "year": "1973",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ja030245mb00029/ja030245mb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "93",
      "DOI": "10.1080/00268979609482402",
      "volume": "88",
      "author": "Kim S. J.",
      "year": "1996",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ja030245mb00029/ja030245mb00029_2",
      "doi-asserted-by": "crossref",
      "first-page": "10595",
      "DOI": "10.1021/ja961983w",
      "volume": "118",
      "author": "Kraka E.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00030/ja030245mb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00031/ja030245mb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke A. D.",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "ja030245mb00032/ja030245mb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ja030245mb00033/ja030245mb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "175",
      "DOI": "10.1016/0009-2614(94)01027-7",
      "volume": "229",
      "author": "Kristyan S.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja030245mb00033/ja030245mb00033_2",
      "doi-asserted-by": "crossref",
      "first-page": "134",
      "DOI": "10.1016/0009-2614(94)01402-H",
      "volume": "233",
      "author": "Perez-Jorda J. M.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja030245mb00033/ja030245mb00033_3",
      "doi-asserted-by": "crossref",
      "first-page": "1315",
      "DOI": "10.1002/jcc.540161102",
      "volume": "16",
      "author": "Hobza P.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ja030245mb00033/ja030245mb00033_4",
      "doi-asserted-by": "crossref",
      "first-page": "1141",
      "DOI": "10.1021/ja00108a036",
      "volume": "117",
      "author": "Ruiz E.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00033/ja030245mb00033_5",
      "doi-asserted-by": "crossref",
      "first-page": "7818",
      "DOI": "10.1021/jp970586k",
      "volume": "101",
      "author": "Wesolowski T. A.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja030245mb00034/ja030245mb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1006/jmsp.2000.8263",
      "volume": "205",
      "author": "Christen D.",
      "year": "2000",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "ja030245mb00034/ja030245mb00034_2",
      "unstructured": "(b) Sosa, C. P.; Carpenter, J. E.; Novoa, J. J. InACS Symposium Series 629, Chemical Applications of Density-FunctionalTheory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society:\u2009 Washington, DC, 1996; p 131."
    },
    {
      "key": "ja030245mb00034/ja030245mb00034_3",
      "volume-title": "W.",
      "author": "For",
      "year": "2000"
    },
    {
      "key": "ja030245mb00035/ja030245mb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "3045",
      "DOI": "10.1063/1.434318",
      "volume": "66",
      "author": "Seeger R.",
      "year": "1977",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00035/ja030245mb00035_2",
      "doi-asserted-by": "crossref",
      "first-page": "9047",
      "DOI": "10.1063/1.471637",
      "volume": "104",
      "author": "Bauernschmitt R.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00036/ja030245mb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "1899",
      "DOI": "10.1080/00268970110083564",
      "volume": "99",
      "author": "Cremer D.",
      "year": "2001",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ja030245mb00036/ja030245mb00036_2",
      "doi-asserted-by": "crossref",
      "first-page": "1748",
      "DOI": "10.1021/jp993122q",
      "volume": "104",
      "author": "Gr\u00e4fenstein J.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja030245mb00036/ja030245mb00036_3",
      "doi-asserted-by": "crossref",
      "first-page": "360",
      "DOI": "10.3390/i3040360",
      "volume": "3",
      "author": "Gr\u00e4fenstein J.",
      "year": "2002",
      "journal-title": "Int. J. Mol. Sci."
    },
    {
      "key": "ja030245mb00037/ja030245mb00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "4530",
      "DOI": "10.1063/1.450026",
      "volume": "84",
      "author": "Schlegel H. B.",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00037/ja030245mb00037_2",
      "doi-asserted-by": "crossref",
      "first-page": "3075",
      "DOI": "10.1021/j100322a014",
      "volume": "92",
      "author": "Schlegel H. B.",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja030245mb00037/ja030245mb00037_3",
      "doi-asserted-by": "crossref",
      "first-page": "2363",
      "DOI": "10.1063/1.455978",
      "volume": "90",
      "author": "McDouall J. J. W.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00037/ja030245mb00037_4",
      "doi-asserted-by": "crossref",
      "first-page": "5957",
      "DOI": "10.1063/1.467312",
      "volume": "101",
      "author": "Chen W.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00038/ja030245mb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "1771",
      "DOI": "10.1080/00268970110111788",
      "volume": "100",
      "author": "Polo V.",
      "year": "2002",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ja030245mb00038/ja030245mb00038_2",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1007/s00214-002-0331-4",
      "volume": "107",
      "author": "Polo V.",
      "year": "2002",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ja030245mb00038/ja030245mb00038_3",
      "doi-asserted-by": "crossref",
      "first-page": "469",
      "DOI": "10.1016/S0009-2614(01)01478-6",
      "volume": "352",
      "author": "Polo V.",
      "year": "2002",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja030245mb00038/ja030245mb00038_4",
      "doi-asserted-by": "crossref",
      "first-page": "22",
      "DOI": "10.1007/s00214-002-0398-y",
      "volume": "109",
      "author": "Polo V.",
      "year": "2003",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ja030245mb00039/ja030245mb00039_1",
      "first-page": "159",
      "volume": "64",
      "author": "Noodleman L.",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00039/ja030245mb00039_2",
      "doi-asserted-by": "crossref",
      "first-page": "9216",
      "DOI": "10.1063/1.463297",
      "volume": "97",
      "author": "Merkle R.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00039/ja030245mb00039_3",
      "doi-asserted-by": "crossref",
      "first-page": "7923",
      "DOI": "10.1021/jp972378y",
      "volume": "101",
      "author": "Bally T.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja030245mb00039/ja030245mb00039_4",
      "doi-asserted-by": "crossref",
      "first-page": "1447",
      "DOI": "10.1063/1.1332989",
      "volume": "114",
      "author": "Chermette H.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00039/ja030245mb00039_5",
      "doi-asserted-by": "crossref",
      "first-page": "166",
      "DOI": "10.1021/jp983195u",
      "volume": "103",
      "author": "Sodupe M.",
      "year": "1999",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja030245mb00040/ja030245mb00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "100",
      "DOI": "10.1016/0009-2614(94)87024-1",
      "volume": "221",
      "author": "Gill P. M. W.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja030245mb00040/ja030245mb00040_2",
      "doi-asserted-by": "crossref",
      "first-page": "158",
      "DOI": "10.1007/s002140050318",
      "volume": "99",
      "author": "Csonka G. I.",
      "year": "1998",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ja030245mb00040/ja030245mb00040_3",
      "unstructured": "(c) See also:\u2009 Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. InACS Symposium Series 629, Chemical Applications ofDensity-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society:\u2009 Washington, DC, 1996; p 343."
    },
    {
      "key": "ja030245mb00040/ja030245mb00040_4",
      "doi-asserted-by": "crossref",
      "first-page": "9345",
      "DOI": "10.1063/1.468801",
      "volume": "102",
      "author": "Porezag D.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00041/ja030245mb00041_1",
      "unstructured": "(a) Gr\u00e4fenstein, J.; Polo, V.; Kraka, E.; Cremer, D.J. Chem. Phys.2003, submitted."
    },
    {
      "key": "ja030245mb00041/ja030245mb00041_2",
      "doi-asserted-by": "crossref",
      "first-page": "5048",
      "DOI": "10.1103/PhysRevB.23.5048",
      "volume": "23",
      "author": "Perdew J. P.",
      "year": "1981",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ja030245mb00041/ja030245mb00041_3",
      "doi-asserted-by": "crossref",
      "first-page": "1807",
      "DOI": "10.1063/1.454104",
      "volume": "88",
      "author": "Pederson M. R.",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00042/ja030245mb00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "4161",
      "DOI": "10.1021/j100717a029",
      "volume": "74",
      "author": "Fukui K.",
      "year": "1970",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja030245mb00042/ja030245mb00042_2",
      "doi-asserted-by": "crossref",
      "first-page": "363",
      "DOI": "10.1021/ar00072a001",
      "volume": "14",
      "author": "Fukui K.",
      "year": "1981",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ja030245mb00043/ja030245mb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ja030245mb00044/ja030245mb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "16098",
      "DOI": "10.1021/jp960488j",
      "volume": "100",
      "author": "Foresman J. B.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja030245mb00045/ja030245mb00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "2424",
      "DOI": "10.1063/1.457001",
      "volume": "91",
      "author": "Gough K. M.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00046/ja030245mb00046_1",
      "volume-title": "CRC Press LLC",
      "author": "Handbook CD-ROM",
      "year": "2000"
    },
    {
      "key": "ja030245mb00047/ja030245mb00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1016/0166-1280(88)80248-3",
      "volume": "169",
      "author": "Carpenter J. E.",
      "year": "1988",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "ja030245mb00047/ja030245mb00047_2",
      "doi-asserted-by": "crossref",
      "first-page": "4066",
      "DOI": "10.1063/1.445134",
      "volume": "78",
      "author": "Reed A. E.",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja030245mb00047/ja030245mb00047_3",
      "doi-asserted-by": "crossref",
      "first-page": "899",
      "DOI": "10.1021/cr00088a005",
      "volume": "88",
      "author": "Reed A. E.",
      "year": "1988",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ja030245mb00048/ja030245mb00048_1",
      "doi-asserted-by": "crossref",
      "unstructured": "(a) Kraka, E.; Cremer, D. InTheoretical Models of the ChemicalBond, Part 2:\u2009 The Concept of the Chemical Bond; Maksic, Z. B., Ed.; Springer, 1990; p 453.",
      "DOI": "10.1007/978-3-642-61277-0_12"
    },
    {
      "key": "ja030245mb00048/ja030245mb00048_2",
      "doi-asserted-by": "crossref",
      "first-page": "627",
      "DOI": "10.1002/anie.198406271",
      "volume": "23",
      "author": "Cremer D.",
      "year": "1984",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "ja030245mb00048/ja030245mb00048_3",
      "first-page": "1259",
      "volume": "57",
      "author": "Cremer D.",
      "year": "1984",
      "journal-title": "Croat. Chem. Acta"
    },
    {
      "key": "ja030245mb00049/ja030245mb00049_1",
      "volume-title": "COLOGNE 2002",
      "author": "Kraka E.",
      "year": "2002"
    },
    {
      "key": "ja030245mb00050/ja030245mb00050_1",
      "volume-title": "Gaussian 98, revision A3",
      "author": "Frisch M. J.",
      "year": "1998"
    },
    {
      "key": "ja030245mb00051/ja030245mb00051_1",
      "volume-title": "Thermochemistry of Organic and Organometallic Compounds",
      "author": "Cox J. D.",
      "year": "1970"
    },
    {
      "key": "ja030245mb00051/ja030245mb00051_2",
      "volume-title": "MD 20899",
      "author": "Standard Reference Database",
      "year": "1994"
    },
    {
      "key": "ja030245mb00051/ja030245mb00051_3",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/978-94-009-4099-4",
      "volume-title": "Thermochemical Data of Organic Compounds",
      "author": "Pedley J. B.",
      "year": "1986"
    },
    {
      "key": "ja030245mb00052/ja030245mb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "493",
      "DOI": "10.1016/0022-2852(91)90020-B",
      "volume": "146",
      "author": "Gillies J. Z.",
      "year": "1991",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "ja030245mb00053/ja030245mb00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "3693",
      "DOI": "10.1021/jp984631f",
      "volume": "103",
      "author": "Wrobel R.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja030245mb00054/ja030245mb00054_1",
      "doi-asserted-by": "crossref",
      "first-page": "129",
      "DOI": "10.1016/0009-2614(94)00140-5",
      "volume": "220",
      "author": "Hall R. J.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja030245mb00054/ja030245mb00054_2",
      "doi-asserted-by": "crossref",
      "first-page": "2151",
      "DOI": "10.1039/p29920002151",
      "author": "Woodcock S.",
      "year": "1992",
      "journal-title": "J. Chem. Soc., Perkin Trans. 2"
    },
    {
      "key": "ja030245mb00055/ja030245mb00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "7535",
      "DOI": "10.1021/jp981786e",
      "volume": "102",
      "author": "Speranza M.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja030245mb00056/ja030245mb00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "4845",
      "DOI": "10.1021/ja00456a062",
      "volume": "99",
      "author": "Pollack S. K.",
      "year": "1977",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja030245mb00057/ja030245mb00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "12731",
      "DOI": "10.1021/j100151a017",
      "volume": "97",
      "author": "Dimitrova Y.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja030245mb00058/ja030245mb00058_1",
      "first-page": "1107",
      "volume": "75",
      "author": "Khursan S. L.",
      "year": "2001",
      "journal-title": "Russ. J. Phys. Chem."
    }
  ],
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