EHF theory of chemical reactions V. Nature of manganese–oxygen bonds by hybrid density functional theory (DFT) and coupled‐cluster (CC) methods
10.1002/qua.1099
Crossref journal-article
Wiley
International Journal of Quantum Chemistry (311)
Abstract

AbstractHybrid density functional theory (DFT) and post‐Hartree–Fock methods are compared by depicting potential energy curves of the O–O dissociation of hydroperoxide and the M–O dissociation of transition‐metal oxides. The former approach includes BLYP, B2LYP, B3LYP, and more general hybrid DFT methods, while the unrestricted Hartree–Fock (UHF) coulpled‐cluster (UCC) SD(T) method is considered as the latter approach. The hybrid DFT methods can reproduce the potential curve of the O–O dissociation process and the dissociation energy of HOOH by UCCSD(T). The methods are also useful for depicting potential curves of copper oxide (CuO) and manganese oxide (MnO), and reproduce the experimental M–O binding energies. The nature of Mn–O bonds in the naked Mn–O, Mn–O porphyrine system and model complexes, XH3Mn(IV)O2Mn(IV)H3Y (X,Y=O,H), are examined in relation to the possible mechanisms of oxygenation reactions. It is found that the radical character of Mn–O bonds increases with the increase of the oxidation number of the Mn ion in these systems. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001

Bibliography

Isobe, H., Soda, T., Kitagawa, Y., Takano, Y., Kawakami, T., Yoshioka, Y., & Yamaguchi, K. (2001). EHF theory of chemical reactions V. Nature of manganese–oxygen bonds by hybrid density functional theory (DFT) and coupled‐cluster (CC) methods. International Journal of Quantum Chemistry, 85(1), 34–43. Portico.

Authors 7
  1. H. Isobe (first)
  2. T. Soda (additional)
  3. Y. Kitagawa (additional)
  4. Y. Takano (additional)
  5. T. Kawakami (additional)
  6. Y. Yoshioka (additional)
  7. K. Yamaguchi (additional)
References 50 Referenced 37
  1. 10.1016/0009-2614(77)85282-2
  2. 10.1007/BF00549018
  3. 10.1007/BF00527740
  4. 10.1016/S0166-1280(09)80099-7
  5. 10.1021/ja00267a063
  6. {'key': 'e_1_2_7_7_2', 'first-page': '269', 'volume': '14', 'author': 'Yamaguchi K.', 'year': '1980', 'journal-title': 'Int J Quantum Chem Sym'} / Int J Quantum Chem Sym by Yamaguchi K. (1980)
  7. 10.1016/0009-2614(87)80448-7
  8. 10.1063/1.456696
  9. 10.1016/0301-0104(82)88019-1
  10. 10.1063/1.462209
  11. 10.1063/1.450026
  12. 10.1063/1.454397
  13. 10.1016/0009-2614(88)80296-3
  14. 10.1016/0009-2614(91)90407-Z
  15. 10.1063/1.462166
  16. 10.1063/1.455354
  17. {'key': 'e_1_2_7_16_2', 'volume-title': 'Density Functional Theory of Atoms and Molecules', 'author': 'Parr R. G.', 'year': '1989'} / Density Functional Theory of Atoms and Molecules by Parr R. G. (1989)
  18. {'key': 'e_1_2_7_17_2', 'series-title': 'Adv Quantum Chem', 'volume-title': 'Density Functional Theory of Many‐Fermion Systems', 'author': 'Trickey S. B.', 'year': '1990'} / Density Functional Theory of Many‐Fermion Systems / Adv Quantum Chem by Trickey S. B. (1990)
  19. 10.1007/978-1-4612-3136-3
  20. {'key': 'e_1_2_7_19_2', 'series-title': 'Theoretical and Computational Chemistry', 'volume-title': 'Modern Density Functional Theory: A Tool for Chemistry', 'author': 'Seminario J. M.', 'year': '1995'} / Modern Density Functional Theory: A Tool for Chemistry / Theoretical and Computational Chemistry by Seminario J. M. (1995)
  21. {'key': 'e_1_2_7_20_2', 'series-title': 'Theoretical and Computational Chemistry', 'volume-title': 'Recent Developments and Applications of Modern Density Functional Theory', 'author': 'Seminario J. M.', 'year': '1996'} / Recent Developments and Applications of Modern Density Functional Theory / Theoretical and Computational Chemistry by Seminario J. M. (1996)
  22. 10.1007/978-94-009-1970-9
  23. 10.1016/0009-2614(92)85009-Y
  24. 10.1021/j100342a008
  25. {'key': 'e_1_2_7_24_2', 'volume-title': 'Self‐Consistent Field. Theory and Applications', 'author': 'Yamaguchi K.', 'year': '1990'} / Self‐Consistent Field. Theory and Applications by Yamaguchi K. (1990)
  26. Frisch M. J.;Trucks G. W.;Head‐Gordon M.;Gill P. M. W.;Wong M. W.;Foresman J. B.;Johnson B. G.;Schlegel H. B.;Robb M. A.;Replogle E. S.;Andres J. L.;Raghavachari K.;Binkley J. S.;Gonzalez C.;Martin R. L.;Fox D. J.;Defrees D. J.;Baker J.;Stewart J. J. P.;Pople J. A.Gaussian: Pittsburgh.
  27. 10.1063/1.464913
  28. 10.1103/PhysRevA.38.3098
  29. 10.1139/p80-159
  30. 10.1103/PhysRevB.37.785
  31. 10.1016/S0009-2614(00)00166-4
  32. 10.1016/0009-2614(73)87009-5
  33. 10.1007/978-94-009-4746-7_11
  34. 10.1016/0009-2614(89)87300-2
  35. 10.1063/1.438240
  36. 10.1063/1.1673095
  37. 10.1063/1.433731
  38. 10.1063/1.555698
  39. 10.1007/978-1-4757-0961-2_2
  40. 10.1007/978-1-4612-5180-4_2
  41. Yamanaka S.;Yamaki D.;Shigeta Y.;Nagao H.;Yamaguchi K.this issue.
  42. 10.1016/0009-2614(75)80169-2
  43. 10.1007/BF00549017
  44. 10.1126/science.283.5407.1524
  45. 10.1016/0009-2614(88)87049-0
  46. Yamaguchi K.;Takada K.;Otsuji Y.;Mizuno K.In Andor W. Ed. Organic Peroxides; Wiley: New York; p. 2.
  47. 10.1016/S0010-8545(00)00231-9
  48. 10.1021/ja982290d
  49. 10.1021/ja9906296
  50. 10.1016/S0009-2614(98)00924-5
Dates
Type When
Created 23 years ago (Aug. 25, 2002, 5:23 p.m.)
Deposited 1 year, 10 months ago (Oct. 17, 2023, 12:02 p.m.)
Indexed 1 year, 4 months ago (April 5, 2024, 2:56 p.m.)
Issued 24 years, 8 months ago (Jan. 1, 2001)
Published 24 years, 8 months ago (Jan. 1, 2001)
Published Online 23 years, 11 months ago (Sept. 4, 2001)
Published Print 24 years, 8 months ago (Jan. 1, 2001)
Funders 0

None

@article{Isobe_2001, title={EHF theory of chemical reactions V. Nature of manganese–oxygen bonds by hybrid density functional theory (DFT) and coupled‐cluster (CC) methods}, volume={85}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.1099}, DOI={10.1002/qua.1099}, number={1}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Isobe, H. and Soda, T. and Kitagawa, Y. and Takano, Y. and Kawakami, T. and Yoshioka, Y. and Yamaguchi, K.}, year={2001}, month=jan, pages={34–43} }