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Volumn 366, Issue 1-2, 1996, Pages 109-112

The study of the isomerization of bicyclo[6.1.0]nona-3,5-diene into bicyclo-[6.1.0]nona-2,4-diene by ab initio and density functional theory (DFT) methods

Author keywords

Ab initio calculation; Bicyclo 6.1.0 nona 2,4 diene; Density functional theory; Isomerization

Indexed keywords


EID: 0042170759     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04520-4     Document Type: Article
Times cited : (23)

References (40)
  • 12
    • 33748960439 scopus 로고
    • and references therein
    • For ab initio studies of transition structures in pericyclic reactions see: K.N. Houk, Y.-T. Lin and J.D. Evanseck, Angew. Chem. Int. Ed. Eng., 31 (1992) 682, and references therein.
    • (1992) Angew. Chem. Int. Ed. Eng. , vol.31 , pp. 682
    • Houk, K.N.1    Lin, Y.-T.2    Evanseck, J.D.3
  • 14
    • 0018605084 scopus 로고
    • USA
    • R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University, Oxford, 1989; M Levy, Proc. Natl. Acad. Sci. (USA), 76 (1979) 6062.
    • (1979) Proc. Natl. Acad. Sci. , vol.76 , pp. 6062
    • Levy, M.1
  • 15
    • 84987055346 scopus 로고
    • For comparison of ab initio and DFT methods in prediction of geometries of the NO dimers see; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 54 (1995) 161; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206. For determination of energy and the geometries of cycloaddition transition structures see; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans., 2 (1995) 1223.
    • (1995) Int. J. Quant. Chem. , vol.54 , pp. 161
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 16
    • 24444463226 scopus 로고
    • For comparison of ab initio and DFT methods in prediction of geometries of the NO dimers see; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 54 (1995) 161; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206. For determination of energy and the geometries of cycloaddition transition structures see; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans., 2 (1995) 1223.
    • (1995) Chem. Phys. Lett. , vol.236 , pp. 206
    • Jursic, B.S.1
  • 17
    • 37049091012 scopus 로고
    • For comparison of ab initio and DFT methods in prediction of geometries of the NO dimers see; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 54 (1995) 161; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206. For determination of energy and the geometries of cycloaddition transition structures see; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans., 2 (1995) 1223.
    • (1995) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1223
    • Jursic, B.S.1    Zdravkovski, Z.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.