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Volumn 132, Issue 51, 2010, Pages 18014-18016

Diamagnetic group 6 tetrakis(di-tert-butylketimido)metal(IV) complexes

Author keywords

[No Author keywords available]

Indexed keywords

DIETHYL ETHERS; KETIMIDE LIGAND; NMR SPECTRUM; ORBITALS; QUALITATIVE ANALYSIS; QUANTUM MECHANICAL; SINGLE CRYSTAL X-RAY DIFFRACTION; SINGLET STATE; TETRAHEDRAL GEOMETRY; TETRAKIS; TRIPLET STATE;

EID: 78650616747     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja108265y     Document Type: Article
Times cited : (24)

References (42)
  • 7
    • 0010816783 scopus 로고
    • Angew. Chem. 1975, 87, 781.
    • (1975) Angew. Chem. , vol.87 , pp. 781
  • 34
    • 0038626673 scopus 로고    scopus 로고
    • revision D.01; Gaussian, Inc.: Wallingford, CT.
    • Frisch, M. J.; et al. Gaussian 03, revision D.01; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03
    • Frisch, M.J.1
  • 35
    • 78650589491 scopus 로고    scopus 로고
    • note
    • The geometry optimizations used the B3LYP functional with the LANL2DZ basis set. (35) Single-point calculations to compute relative singlet-triplet energies employed the BP86 functional with the LANL2TZ(f) basis set (36) for Cr and the 6-311G* basis set (37) for C, N, and H.
  • 41
    • 78650599842 scopus 로고    scopus 로고
    • The QM/MM ONIOM calculations used the UFF MM method for the tert -butyl groups, and the remainder of the molecule was treated as described in ref 34.
    • The QM/MM ONIOM calculations used the UFF MM method for the tert -butyl groups, and the remainder of the molecule was treated as described in ref 34.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.