DOI: 10.1021/ic702083p. First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN<sub>3</sub>N Ligand

First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

10.1021/ic702083p

Crossref journal-article

American Chemical Society (ACS)

Inorganic Chemistry (316)

Bibliography

Schenk, S., Le Guennic, B., Kirchner, B., & Reiher, M. (2008). First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand. Inorganic Chemistry, 47(9), 3634â3650.

Authors 4

Stephan Schenk (first)
Boris Le Guennic (additional)
Barbara Kirchner (additional)
Markus Reiher (additional)

References 72 Referenced 112

Rudolf, M. and Kroneck, P. M. H.InBiogeochemical Cycles of Elements;Sigel, A., Ed.; Metal Ions in Biological Systems, Vol.43;Taylor & Francis:Boca Raton, FL, 2005; Chapter 4, pp75–103 (10.1201/9780824751999.ch4)
{'key': 'ref2/cit2', 'volume-title': 'Nitrogen Fixation at the Millenium', 'author': 'Leigh G. J.', 'year': '2002'} / Nitrogen Fixation at the Millenium by Leigh G. J. (2002)
10.1021/cr020625a / Chem. Rev. by Noodleman L. (2004)
Holleman, A. F., Wiberg, E., and Wiberg, N.Lehrbuch der Anorganischen Chemie,101sted.de Gruyter:Berlin, 1995; Chapter 14, pp645–649
10.1039/cs9720100121 / Chem. Soc. Rev. by Chatt J. (1972)
10.1098/rsta.2004.1541 / Philos. Trans. R. Soc. A by Schrock R. R. (2005)
10.1002/anie.200502892 / Angew. Chem., Int. Ed. by Himmel H.-J. (2006)
10.1002/anie.200605245 / Angew. Chem., Int. Ed. by Ohki Y. (2007)
10.1039/B613514E / Dalton Trans. by Chirik P. J. (2007)
10.1126/science.1143078 / Science by Avenier P. (2007)
10.1021/ic062385d / Inorg. Chem. by Yue C. (2007)
10.1021/ic700787d / Inorg. Chem. by Guillemot G. (2007)
10.1021/ja073753v / J. Am. Chem. Soc. by MacLachlan E. A. (2007)
10.1126/science.275.5305.1445 / Science by Fryzuk M. D. (1997)
10.1021/ic700810f / Inorg. Chem. by Vidyaratne I. (2007)
10.1002/anie.200605218 / Angew. Chem., Int. Ed. by Zhou M. (2007)
10.1039/b608396j / Photochem. Photobiol. Sci. by Linnik O. (2006)
10.1039/b701050h / Dalton Trans. by Christian G. (2007)
10.1002/chem.200700289 / Chem.—Eur. J. by Hölscher M. (2007)
10.1023/B:RUCB.0000019873.81002.60 / Russ. Chem. Bull., Int. Ed. by Shilov A. E. (2003)
10.1126/science.1085326 / Science by Yandulov D. V. (2003)
10.1021/ar0501121 / Acc. Chem. Res. by Schrock R. R. (2005)
10.1073/pnas.0602778103 / Proc. Natl. Acad. Sci. U.S.A. by Weare W. W. (2006)
10.1021/ja020186x / J. Am. Chem. Soc. by Yandulov D. V. (2002)
10.1021/ja0306415 / J. Am. Chem. Soc. by Ritleng V. (2004)
10.1021/ic0613457 / Inorg. Chem. by Weare W. W. (2006)
10.1139/v05-013 / Can. J. Chem. by Yandulov D. V. (2005)
10.1021/ic061554r / Inorg. Chem. by Smythe N. C. (2006)
10.1021/ic060549k / Inorg. Chem. by Smythe N. C. (2006)
10.1002/chem.200500935 / Chem.—Eur. J. by Le Guennic B. (2005)
10.1021/ic0517568 / Inorg. Chem. by Reiher M. (2005)
10.1016/S0898-8838(04)56003-8 / Adv. Inorg. Chem. by Reiher M. (2004)
10.1039/B605229K / Faraday Discuss. by Reiher M. (2007)
10.1080/00268970110090557 / Mol. Phys. by Khoroshun D. V. (2002)
10.1002/qua.20492 / Int. J. Quantum Chem. by Cao Z. (2005)
10.1002/anie.200501485 / Angew. Chem., Int. Ed. by Studt F. (2005)
10.1002/ejic.200600548 / Eur. J. Inorg. Chem. by Hölscher M. (2006)
10.1021/ct700094y / J. Chem. Theory Comput. by Magistrato A. (2007)
10.1016/0009-2614(89)85118-8 / Chem. Phys. Lett. by Ahlrichs R. (1989)
10.1103/PhysRevA.38.3098 / Phys. Rev. A: At., Mol., Opt. Phys. by Becke A. D. (1988)
10.1103/PhysRevB.33.8822 / Phys. Rev. B: Condens. Matter Mater. Phys. by Perdew J. P. (1986)
10.1021/jp044217h / J. Phys. Chem. A by Graham D. C. (2005)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1007/s00214-001-0300-3 / Theor. Chem. Acc. by Reiher M. (2001)
10.1021/ic025891l / Inorg. Chem. by Reiher M. (2002)
10.1063/1.1493179 / J. Chem. Phys. by Salomon O. (2002)
10.1063/1.467146 / J. Chem. Phys. by Schäfer A. (1994)
10.1063/1.463096 / J. Chem. Phys. by Schäfer A. (1992)
10.1007/BF01114537 / Theor. Chim. Acta by Andrae D. (1990)
10.1002/1521-3765(20021202)8:23<5332::AID-CHEM5332>3.0.CO;2-I / Chem.—Eur. J. by Reiher M. (2002)
10.1063/1.1829050 / J. Chem. Phys. by Herrmann C. (2005)
10.1007/s002140100287 / Theor. Chem. Acc. by Reiher M. (2001)
10.1021/jp056133u / J. Phys. Chem. A by Thar J. (2006)
10.1023/A:1008193805436 / J. Comput.-Aided Mol. Des. by Schaftenaar G. (2000)
10.1021/ic040095w / Inorg. Chem. by Yandulov D. V. (2005)
Elschenbroich, C. and Salzer, A.,Organometallics,2nded.VCH:Weinheim, Germany, 1992; Chapter 15, p321.
10.1021/jp048919i / J. Phys. Chem. B by Li P. (2004)
10.1021/jp0353789 / J. Phys. Chem. B by Tautermann C. S. (2003)
10.1021/jp070130v / J. Phys. Chem. A by Liao R.-Z. (2007)
10.1007/s00894-007-0226-3 / J. Mol. Model. by Delchev V. B. (2007)
10.1139/v74-160 / Can. J. Chem. by Backa R. A. (1974)
10.1002/anie.199702761 / Angew. Chem., Int. Ed. by Sellmann D. (1997)
10.1063/1.461762 / J. Chem. Phys. by Pople J. A. (1991)
10.1002/1521-3765(20011203)7:23<5195::AID-CHEM5195>3.0.CO;2-3 / Chem.—Eur. J. by Reiher M. (2001)
10.1002/anie.199209551 / Angew. Chem., Int. Ed. by Dehnicke K. (1992)
10.1002/anie.198104133 / Angew. Chem., Int. Ed. by Dehnicke K. (1981)
10.1007/128_2006_083 / Top. Curr. Chem. by Thar J. (2007)
Schenk, S., Kirchner, B., and Reiher, M.In preparation.
10.1021/ic700426s / Inorg. Chem. by Patel S. (2007)
10.1002/chem.200400081 / Chem.—Eur. J. by Reiher M. (2004)
10.1002/chem.200400709 / Chem.—Eur. J. by Kirchner B. (2005)
10.1021/ja068546u / J. Am. Chem. Soc. by McNaughton R. L. (2007)

Dates

Type	When
Created	17 years, 5 months ago (March 22, 2008, 1 a.m.)
Deposited	2 years, 5 months ago (March 5, 2023, 8:54 p.m.)
Indexed	1 year, 1 month ago (July 29, 2024, 11:13 a.m.)
Issued	17 years, 5 months ago (March 22, 2008)
Published	17 years, 5 months ago (March 22, 2008)
Published Online	17 years, 5 months ago (March 22, 2008)
Published Print	17 years, 4 months ago (May 1, 2008)

Funders 0

None

BibTeX

@article{Schenk_2008, title={First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand}, volume={47}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/ic702083p}, DOI={10.1021/ic702083p}, number={9}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Schenk, Stephan and Le Guennic, Boris and Kirchner, Barbara and Reiher, Markus}, year={2008}, month=mar, pages={3634–3650} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        7,
        29
      ]
    ],
    "date-time": "2024-07-29T15:13:37Z",
    "timestamp": 1722266017818
  },
  "reference-count": 72,
  "publisher": "American Chemical Society (ACS)",
  "issue": "9",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2008,
        5,
        1
      ]
    ]
  },
  "DOI": "10.1021/ic702083p",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2008,
        3,
        22
      ]
    ],
    "date-time": "2008-03-22T05:00:32Z",
    "timestamp": 1206162032000
  },
  "page": "3634-3650",
  "source": "Crossref",
  "is-referenced-by-count": 112,
  "title": "First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN<sub>3</sub>N Ligand",
  "prefix": "10.1021",
  "volume": "47",
  "author": [
    {
      "given": "Stephan",
      "family": "Schenk",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Laboratorium f\u00fcr Physikalische Chemie, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 10, CH-8093 Z\u00fcrich, Switzerland, Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, F-69364 Lyon Cedex 07, France, and Chair of Theoretical Chemistry, University of Leipzig, Linnestrasse 2, D-04103 Leipzig, Germany"
        }
      ]
    },
    {
      "given": "Boris",
      "family": "Le Guennic",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratorium f\u00fcr Physikalische Chemie, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 10, CH-8093 Z\u00fcrich, Switzerland, Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, F-69364 Lyon Cedex 07, France, and Chair of Theoretical Chemistry, University of Leipzig, Linnestrasse 2, D-04103 Leipzig, Germany"
        }
      ]
    },
    {
      "given": "Barbara",
      "family": "Kirchner",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratorium f\u00fcr Physikalische Chemie, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 10, CH-8093 Z\u00fcrich, Switzerland, Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, F-69364 Lyon Cedex 07, France, and Chair of Theoretical Chemistry, University of Leipzig, Linnestrasse 2, D-04103 Leipzig, Germany"
        }
      ]
    },
    {
      "given": "Markus",
      "family": "Reiher",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Laboratorium f\u00fcr Physikalische Chemie, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 10, CH-8093 Z\u00fcrich, Switzerland, Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d\u2019Italie, F-69364 Lyon Cedex 07, France, and Chair of Theoretical Chemistry, University of Leipzig, Linnestrasse 2, D-04103 Leipzig, Germany"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2008,
        3,
        22
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "unstructured": "Rudolf, M. and Kroneck, P. M. H.InBiogeochemical Cycles of Elements;Sigel, A., Ed.; Metal Ions in Biological Systems, Vol.43;Taylor & Francis:Boca Raton, FL, 2005; Chapter 4, pp75\u2013103",
      "DOI": "10.1201/9780824751999.ch4"
    },
    {
      "key": "ref2/cit2",
      "volume-title": "Nitrogen Fixation at the Millenium",
      "author": "Leigh G. J.",
      "year": "2002"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "459",
      "DOI": "10.1021/cr020625a",
      "volume": "104",
      "author": "Noodleman L.",
      "year": "2004",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref4/cit4",
      "unstructured": "Holleman, A. F., Wiberg, E., and Wiberg, N.Lehrbuch der Anorganischen Chemie,101sted.de Gruyter:Berlin, 1995; Chapter 14, pp645\u2013649"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "121",
      "DOI": "10.1039/cs9720100121",
      "volume": "1",
      "author": "Chatt J.",
      "year": "1972",
      "journal-title": "Chem. Soc. Rev."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "959",
      "DOI": "10.1098/rsta.2004.1541",
      "volume": "363",
      "author": "Schrock R. R.",
      "year": "2005",
      "journal-title": "Philos. Trans. R. Soc. A"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "6264",
      "DOI": "10.1002/anie.200502892",
      "volume": "45",
      "author": "Himmel H.-J.",
      "year": "2006",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "3180",
      "DOI": "10.1002/anie.200605245",
      "volume": "46",
      "author": "Ohki Y.",
      "year": "2007",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "16",
      "DOI": "10.1039/B613514E",
      "author": "Chirik P. J.",
      "year": "2007",
      "journal-title": "Dalton Trans."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "1056",
      "DOI": "10.1126/science.1143078",
      "volume": "317",
      "author": "Avenier P.",
      "year": "2007",
      "journal-title": "Science"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "5084",
      "DOI": "10.1021/ic062385d",
      "volume": "46",
      "author": "Yue C.",
      "year": "2007",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "5152",
      "DOI": "10.1021/ic700787d",
      "volume": "46",
      "author": "Guillemot G.",
      "year": "2007",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "10895",
      "DOI": "10.1021/ja073753v",
      "volume": "129",
      "author": "MacLachlan E. A.",
      "year": "2007",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "1445",
      "DOI": "10.1126/science.275.5305.1445",
      "volume": "275",
      "author": "Fryzuk M. D.",
      "year": "1997",
      "journal-title": "Science"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "7040",
      "DOI": "10.1021/ic700810f",
      "volume": "46",
      "author": "Vidyaratne I.",
      "year": "2007",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "2911",
      "DOI": "10.1002/anie.200605218",
      "volume": "46",
      "author": "Zhou M.",
      "year": "2007",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "938",
      "DOI": "10.1039/b608396j",
      "volume": "5",
      "author": "Linnik O.",
      "year": "2006",
      "journal-title": "Photochem. Photobiol. Sci."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "1939",
      "DOI": "10.1039/b701050h",
      "author": "Christian G.",
      "year": "2007",
      "journal-title": "Dalton Trans."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "6636",
      "DOI": "10.1002/chem.200700289",
      "volume": "13",
      "author": "H\u00f6lscher M.",
      "year": "2007",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "2555",
      "DOI": "10.1023/B:RUCB.0000019873.81002.60",
      "volume": "52",
      "author": "Shilov A. E.",
      "year": "2003",
      "journal-title": "Russ. Chem. Bull., Int. Ed."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "76",
      "DOI": "10.1126/science.1085326",
      "volume": "301",
      "author": "Yandulov D. V.",
      "year": "2003",
      "journal-title": "Science"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "955",
      "DOI": "10.1021/ar0501121",
      "volume": "38",
      "author": "Schrock R. R.",
      "year": "2005",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "17099",
      "DOI": "10.1073/pnas.0602778103",
      "volume": "103",
      "author": "Weare W. W.",
      "year": "2006",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "6252",
      "DOI": "10.1021/ja020186x",
      "volume": "124",
      "author": "Yandulov D. V.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "6150",
      "DOI": "10.1021/ja0306415",
      "volume": "126",
      "author": "Ritleng V.",
      "year": "2004",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "9185",
      "DOI": "10.1021/ic0613457",
      "volume": "45",
      "author": "Weare W. W.",
      "year": "2006",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1139/v05-013",
      "volume": "83",
      "author": "Yandulov D. V.",
      "year": "2005",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "9197",
      "DOI": "10.1021/ic061554r",
      "volume": "45",
      "author": "Smythe N. C.",
      "year": "2006",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "7111",
      "DOI": "10.1021/ic060549k",
      "volume": "45",
      "author": "Smythe N. C.",
      "year": "2006",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "7448",
      "DOI": "10.1002/chem.200500935",
      "volume": "11",
      "author": "Le Guennic B.",
      "year": "2005",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "9640",
      "DOI": "10.1021/ic0517568",
      "volume": "44",
      "author": "Reiher M.",
      "year": "2005",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "55",
      "DOI": "10.1016/S0898-8838(04)56003-8",
      "volume": "56",
      "author": "Reiher M.",
      "year": "2004",
      "journal-title": "Adv. Inorg. Chem."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "97",
      "DOI": "10.1039/B605229K",
      "volume": "135",
      "author": "Reiher M.",
      "year": "2007",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "523",
      "DOI": "10.1080/00268970110090557",
      "volume": "100",
      "author": "Khoroshun D. V.",
      "year": "2002",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "344",
      "DOI": "10.1002/qua.20492",
      "volume": "103",
      "author": "Cao Z.",
      "year": "2005",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "5639",
      "DOI": "10.1002/anie.200501485",
      "volume": "44",
      "author": "Studt F.",
      "year": "2005",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "4407",
      "DOI": "10.1002/ejic.200600548",
      "author": "H\u00f6lscher M.",
      "year": "2006",
      "journal-title": "Eur. J. Inorg. Chem."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "1708",
      "DOI": "10.1021/ct700094y",
      "volume": "3",
      "author": "Magistrato A.",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1016/0009-2614(89)85118-8",
      "volume": "162",
      "author": "Ahlrichs R.",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref40/cit40",
      "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: At., Mol., Opt. Phys."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "8822",
      "DOI": "10.1103/PhysRevB.33.8822",
      "volume": "33",
      "author": "Perdew J. P.",
      "year": "1986",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "6762",
      "DOI": "10.1021/jp044217h",
      "volume": "109",
      "author": "Graham D. C.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref43/cit43",
      "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": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "48",
      "DOI": "10.1007/s00214-001-0300-3",
      "volume": "107",
      "author": "Reiher M.",
      "year": "2001",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "6928",
      "DOI": "10.1021/ic025891l",
      "volume": "41",
      "author": "Reiher M.",
      "year": "2002",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "4729",
      "DOI": "10.1063/1.1493179",
      "volume": "117",
      "author": "Salomon O.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "5829",
      "DOI": "10.1063/1.467146",
      "volume": "100",
      "author": "Sch\u00e4fer A.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "2571",
      "DOI": "10.1063/1.463096",
      "volume": "97",
      "author": "Sch\u00e4fer A.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1007/BF01114537",
      "volume": "77",
      "author": "Andrae D.",
      "year": "1990",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "5332",
      "DOI": "10.1002/1521-3765(20021202)8:23<5332::AID-CHEM5332>3.0.CO;2-I",
      "volume": "8",
      "author": "Reiher M.",
      "year": "2002",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "034102",
      "DOI": "10.1063/1.1829050",
      "volume": "122",
      "author": "Herrmann C.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "379",
      "DOI": "10.1007/s002140100287",
      "volume": "106",
      "author": "Reiher M.",
      "year": "2001",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "4229",
      "DOI": "10.1021/jp056133u",
      "volume": "110",
      "author": "Thar J.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1023/A:1008193805436",
      "volume": "14",
      "author": "Schaftenaar G.",
      "year": "2000",
      "journal-title": "J. Comput.-Aided Mol. Des."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "1103",
      "DOI": "10.1021/ic040095w",
      "volume": "44",
      "author": "Yandulov D. V.",
      "year": "2005",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref56/cit56",
      "unstructured": "Elschenbroich, C. and Salzer, A.,Organometallics,2nded.VCH:Weinheim, Germany, 1992; Chapter 15, p321."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "18088",
      "DOI": "10.1021/jp048919i",
      "volume": "108",
      "author": "Li P.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "12013",
      "DOI": "10.1021/jp0353789",
      "volume": "107",
      "author": "Tautermann C. S.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "3184",
      "DOI": "10.1021/jp070130v",
      "volume": "111",
      "author": "Liao R.-Z.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "1001",
      "DOI": "10.1007/s00894-007-0226-3",
      "volume": "13",
      "author": "Delchev V. B.",
      "year": "2007",
      "journal-title": "J. Mol. Model."
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "1006",
      "DOI": "10.1139/v74-160",
      "volume": "52",
      "author": "Backa R. A.",
      "year": "1974",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "276",
      "DOI": "10.1002/anie.199702761",
      "volume": "36",
      "author": "Sellmann D.",
      "year": "1997",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "4385",
      "DOI": "10.1063/1.461762",
      "volume": "95",
      "author": "Pople J. A.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "5195",
      "DOI": "10.1002/1521-3765(20011203)7:23<5195::AID-CHEM5195>3.0.CO;2-3",
      "volume": "7",
      "author": "Reiher M.",
      "year": "2001",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "955",
      "DOI": "10.1002/anie.199209551",
      "volume": "31",
      "author": "Dehnicke K.",
      "year": "1992",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "413",
      "DOI": "10.1002/anie.198104133",
      "volume": "20",
      "author": "Dehnicke K.",
      "year": "1981",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "133",
      "DOI": "10.1007/128_2006_083",
      "volume": "268",
      "author": "Thar J.",
      "year": "2007",
      "journal-title": "Top. Curr. Chem."
    },
    {
      "key": "ref68/cit68",
      "unstructured": "Schenk, S., Kirchner, B., and Reiher, M.In preparation."
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "crossref",
      "first-page": "6373",
      "DOI": "10.1021/ic700426s",
      "volume": "46",
      "author": "Patel S.",
      "year": "2007",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "4443",
      "DOI": "10.1002/chem.200400081",
      "volume": "10",
      "author": "Reiher M.",
      "year": "2004",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "574",
      "DOI": "10.1002/chem.200400709",
      "volume": "11",
      "author": "Kirchner B.",
      "year": "2005",
      "journal-title": "Chem.\u2014Eur. J."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "3480",
      "DOI": "10.1021/ja068546u",
      "volume": "129",
      "author": "McNaughton R. L.",
      "year": "2007",
      "journal-title": "J. Am. Chem. Soc."
    }
  ],
  "container-title": "Inorganic Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ic702083p",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        3,
        6
      ]
    ],
    "date-time": "2023-03-06T01:54:57Z",
    "timestamp": 1678067697000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ic702083p"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2008,
        3,
        22
      ]
    ]
  },
  "references-count": 72,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          2008,
          5,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ic702083p"
  ],
  "URL": "http://dx.doi.org/10.1021/ic702083p",
  "relation": {},
  "ISSN": [
    "0020-1669",
    "1520-510X"
  ],
  "subject": [],
  "container-title-short": "Inorg. Chem.",
  "published": {
    "date-parts": [
      [
        2008,
        3,
        22
      ]
    ]
  }
}