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Volumn 43, Issue 22, 2004, Pages 7030-7041

Theoretical investigations of the electronic structure and spectroscopy of mononuclear, non-heme {Fe-NO}6 complexes

Author keywords

[No Author keywords available]

Indexed keywords

CYSTEINE; FERRIC ION; IRON COMPLEX; METAL COMPLEX; NITRIC OXIDE; NITRILE HYDRATASE;

EID: 7444271066     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0499695     Document Type: Article
Times cited : (36)

References (100)
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    • Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester
    • (b) Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 1792-1811.
    • (1998) Encyclopedia of Computational Chemistry , pp. 1792-1811
    • Weinhold, F.1
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    • 0000474420 scopus 로고
    • Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York
    • (d) Zerner, M. C. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1991; Vol. 2, pp 313-365.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 313-365
    • Zerner, M.C.1
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    • 7444234595 scopus 로고    scopus 로고
    • note
    • All INDO/S calculations were performed using in-house software packages at the Quantum Theory Project, University of Florida.
  • 80
    • 7444223262 scopus 로고    scopus 로고
    • note
    • The lack of including explicit overlap between orbitals located on different atoms in the INDO/S model has the effect at the SCF level of inappropriately lowering the energy of the σ MOs. Therefore, the inclusion of these MOs, and their virtual counterparts, in any subsequent CIS calculation does not necessarily give calculated spectra that are in better agreement with experiment. The best results are obtained with a "balanced" active space that models the character of the ground and excited states.29
  • 89
    • 7444251931 scopus 로고    scopus 로고
    • note
    • We, and the NBO program authors.27 define a "lone pair", symbolized here by LP, to be a doubly occupied NBO that is not involved in bonding, i.e., a valence orbital that is localized to a single atomic center. In the case of complex 3, however, the maximum possible spin-orbital occupancy of an LP has a value of 1.0.25
  • 96
    • 0037707298 scopus 로고    scopus 로고
    • For the failure of time-dependent DFT to model large π-systems, see also: (c) Parac, M.; Grimme, S. Chem. Phys. 2003, 292, 11-21.
    • (2003) Chem. Phys. , vol.292 , pp. 11-21
    • Parac, M.1    Grimme, S.2
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    • 7444226094 scopus 로고    scopus 로고
    • CAChe Group, Fujitsu America, Inc., Beaverton, OR
    • CAChe Group, Fujitsu America, Inc., Beaverton, OR (www.cachesoft-ware. com).
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    • 1642356745 scopus 로고    scopus 로고
    • Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
    • Wendt, M.; Weinhold, F. NBOView 1.0. Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
    • (2001) NBOView 1.0
    • Wendt, M.1    Weinhold, F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.