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Volumn 45, Issue 7, 2004, Pages 1515-1517

A system with three contiguous planar tetracoordinate carbons is viable: A computational study on a C6H62+ isomer

Author keywords

Aromatic stabilization; C6H62+; Calculations; Planar tetracoordinate carbon; Singlet triplet gap

Indexed keywords

BENZENE; CARBON;

EID: 0942298976     PISSN: 00404039     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tetlet.2003.12.019     Document Type: Article
Times cited : (19)

References (23)
  • 18
    • 0345392786 scopus 로고
    • The isomer
    • Lammertsma K., Schleyer P.v.R. J. Am. Chem. Soc. 105:1983;1049-1051. The isomer, 1 , is found to be 97.8 kcal/mol higher in energy compared to the fulvalene dication isomer at the B3LYP/6-311+G** level, which is a global minimum.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 1049-1051
    • Lammertsma, K.1    Schleyer V. P, R.2
  • 19
    • 85030903066 scopus 로고    scopus 로고
    • note
    • 1 was optimized at the MP2 and B3LYP levels with 6-31G* and 6-311+G** basis sets. The nature of the stationary point was assessed at the B3LYP/6-31G*, B3LYP/6-311+G** and MP2/6-31G* levels, which show that 1 is a minimum on the benzene dication potential energy surface. HF/6-311+G** single point calculations on the MP2/6-311+G** level were employed for calculating NICS and NBO analysis.
  • 21
    • 0033963034 scopus 로고    scopus 로고
    • Graphical interface program MOLDEN was used to generate the molecular orbital isosurfaces.
    • Graphical interface program MOLDEN was used to generate the molecular orbital isosurfaces. Schaftenaar G., Noordik J.H. J. Comput. Aided Mol. Design. 14:2000;123-134.
    • (2000) J. Comput. Aided Mol. Design , vol.14 , pp. 123-134
    • Schaftenaar, G.1    Noordik, J.H.2
  • 22
    • 0011190497 scopus 로고    scopus 로고
    • The NICS values were calculated at 1 Å above the centre of the three-membered ring both in
    • The NICS values were calculated at 1 Å above the centre of the three-membered ring both in 1 and cyclopropenium ion. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., Hommes N.J.R.v.E. J. Am. Chem. Soc. 118:1996;6317-6318.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 6317-6318
    • Schleyer, P.V.R.1    Maerker, C.2    Dransfeld, A.3    Jiao, H.4    Hommes, N.J.R.V.E.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.