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Volumn , Issue 24, 1998, Pages 2761-2762

Are vinylidenes possible intermediates in thermal rearrangements of substituted cyclopropenes? A theoretical study

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOPROPANE DERIVATIVE; PROPYLENE; VINYL DERIVATIVE;

EID: 0032556796     PISSN: 13597345     EISSN: None     Source Type: Journal    
DOI: 10.1039/a807120i     Document Type: Article
Times cited : (8)

References (19)
  • 16
    • 0345220044 scopus 로고    scopus 로고
    • note
    • Gaussian 94 (Revision E4), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian Inc., Pittsburgh PA, 1995. All structures were optimized at the B3LYP/6-311+G(2d,p) level of theory, characterized by frequency calculations and are zero-point energy corrected. In the case of homolytic bond cleavage reactions unrestricted calculations were carried out. CCSD(T)/6-31G* energies correspond to single-point calculations of the B3LYP/6-311+G(2d,p) structures. These energies were corrected with the zero-point energies obtained at the B3LYP/6-311+G(2d,p) level. For all transition structures IRC calculations were performed.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.