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Volumn 46, Issue 7, 2007, Pages 2388-2397

A density functional study of the electronic structure and spin hamiltonian parameters of mononuclear thiomolybdenyl complexes

Author keywords

[No Author keywords available]

Indexed keywords

MOLYBDENUM; THIOL DERIVATIVE;

EID: 34247168003     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic060586b     Document Type: Article
Times cited : (32)

References (44)
  • 5
    • 34247125544 scopus 로고    scopus 로고
    • Neese, F. ORCA An ab initio, DFT and Semiempirical Electronic Structure Package, version 2.4, revision 26; Max-Planck Institut für Bioanorganische Chemie: Mulheim, Germany, 2004
    • Neese, F. ORCA An ab initio, DFT and Semiempirical Electronic Structure Package, version 2.4, revision 26; Max-Planck Institut für Bioanorganische Chemie: Mulheim, Germany, 2004.
  • 6
    • 34247152883 scopus 로고    scopus 로고
    • For Tp*MoO(etp)2 the ethyl group attached to S(4) and for Tp*MoS-(pp)2 the propyl group attached to C(42) were found to be disordered. We arbitrarily used a single conformation of these complexes, with the expectation that disorder of this group is of little consequence to the SH parameters in comparison with the orientation of the six-membered ring to which it is attached. The structure of Tp*MoS(bdt) showed evidence of minor disorder. We used the structure with the occupancy factor of 0.975. The structure of Tp*MoS(cat) was also found to be disordered, and once again, we used the structure of the major component with occupancy factor 0.517. Hydrogen atoms for this complex were also added at standard bond angles and lengths
    • 2 the propyl group attached to C(42) were found to be disordered. We arbitrarily used a single conformation of these complexes, with the expectation that disorder of this group is of little consequence to the SH parameters in comparison with the orientation of the six-membered ring to which it is attached. The structure of Tp*MoS(bdt) showed evidence of minor disorder. We used the structure with the occupancy factor of 0.975. The structure of Tp*MoS(cat) was also found to be disordered, and once again, we used the structure of the major component with occupancy factor 0.517. Hydrogen atoms for this complex were also added at standard bond angles and lengths.
  • 24
    • 0031285825 scopus 로고    scopus 로고
    • Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119. The Mo atom used an uncontracted basis constructed by inspection in the ORCA program.
    • Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119. The Mo atom used an uncontracted basis constructed "by inspection" in the ORCA program.
  • 25
    • 34247163979 scopus 로고    scopus 로고
    • The SpecialGridIntAcc parameter in ORCA was set to 14, 7, 5, and 5 for the Mo, S, N, and O atoms, respectively.
    • The SpecialGridIntAcc parameter in ORCA was set to 14, 7, 5, and 5 for the Mo, S, N, and O atoms, respectively.
  • 35
    • 34247136225 scopus 로고    scopus 로고
    • Private communication
    • Neese, F. Private communication.
    • Neese, F.1
  • 36
    • 34247169002 scopus 로고    scopus 로고
    • The QRMO approach is suitable for pure functionals. The GGA virtual orbital energies, unlike those from Hartree-Fock and hybrid calculations (whose orbitals see N instead of N - 1 electrons), represent adequate zeroth-order approximations to the excitation energies and are thus suitable for inclusion in eq 4.
    • The QRMO approach is suitable for pure functionals. The GGA virtual orbital energies, unlike those from Hartree-Fock and hybrid calculations (whose orbitals "see" N instead of N - 1 electrons), represent adequate zeroth-order approximations to the excitation energies and are thus suitable for inclusion in eq 4.
  • 39
    • 34247162155 scopus 로고    scopus 로고
    • gOpenMol for Linux, v. 2.32, http://www.csc.fi/gopenmol/, 2003.
    • gOpenMol for Linux, v. 2.32, http://www.csc.fi/gopenmol/, 2003.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.