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Volumn 863, Issue 1-3, 2008, Pages 117-122

Cyclobutadiene dianion derivatives - Planar 4c,6e or three-dimensional 6c,6e aromaticity?

Author keywords

Ab initio calculation; Cyclobutadiene dianion derivatives; GIAO; NICS; Planar aromaticity; Three dimensional aromaticity; Through space NMR shielding values

Indexed keywords


EID: 47549092343     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.027     Document Type: Article
Times cited : (28)

References (69)
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    • N.H. Martin, N.W. Allen III, E.K. Minga, S.T. Ingrassia, J.D. Brown, in: Proceedings of ACS symposium, Modeling NMR Chemical Shifts: Gaining Insight into Structure and Environment, ACS Press, 1999.
    • N.H. Martin, N.W. Allen III, E.K. Minga, S.T. Ingrassia, J.D. Brown, in: Proceedings of ACS symposium, Modeling NMR Chemical Shifts: Gaining Insight into Structure and Environment, ACS Press, 1999.
  • 59
    • 47549115851 scopus 로고    scopus 로고
    • M.J. Frisch, et al., Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • M.J. Frisch, et al., Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 62
    • 47549092408 scopus 로고    scopus 로고
    • The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this is true; in case of electron correlation calculations, the "ghost atoms" get their own electron density and show some influence on the energy of the studied molecule. In these cases the TSNMRS surfaces are heavily distorted.
    • The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this is true; in case of electron correlation calculations, the "ghost atoms" get their own electron density and show some influence on the energy of the studied molecule. In these cases the TSNMRS surfaces are heavily distorted.
  • 63
    • 47549104771 scopus 로고    scopus 로고
    • SYBYL 7.3 Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri 63144, USA, 2007.
    • SYBYL 7.3 Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri 63144, USA, 2007.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.