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Volumn 16, Issue 23, 1997, Pages 5058-5063

Possible nitrogen fixation by disilabutadiene

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Indexed keywords


EID: 0000137105     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om970553r     Document Type: Article
Times cited : (12)

References (42)
  • 9
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    • Chem. Rev. 1995, 95, (Silicon Chemistry issue) 1135-1673.
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  • 24
    • 0030018945 scopus 로고    scopus 로고
    • Goldstein, E.; Beno, B.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, 6036. The authors of ref 14 concluded that the computed barrier heights of the Diels-Alder reaction between butadiene and ethylene at the B3LYP/6-31G* level (24.8 kcal/mol) and at the QCISD(T)/6-31G*//CASSCF/6-31G* level (29.1 kcal/mol) are in excellent agreement with an experimental value (27.5 ± 2 kcal/mol).
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 6036
    • Goldstein, E.1    Beno, B.2    Houk, K.N.3
  • 30
    • 84946362024 scopus 로고
    • CASSCF (complete active space, self consistent field) calculations were carried out taking an active space including six electrons and six orbitals into account. Hegarty, D.; Robb, M. A. Mol. Phys. 1979, 38, 1795.
    • (1979) Mol. Phys. , vol.38 , pp. 1795
    • Hegarty, D.1    Robb, M.A.2
  • 31
    • 0011682081 scopus 로고
    • QCISD(T) (quadratic configuration interaction including single and double substitutions with a triple contribution) calculations were carried out using CASSCF geometries. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 34
    • 0039812946 scopus 로고
    • (b) Hoffmann, R.; Lipscomb, W. N. J. Chem. Phys. 1962, 36, 2179; 1962, 37, 2872.
    • (1962) J. Chem. Phys. , vol.37 , pp. 2872
  • 37
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    • note
    • 3) is 1.24 Å.
  • 41
    • 85033183712 scopus 로고    scopus 로고
    • note
    • We calculated the activation energy for a Diels-Alder reaction between disilabutadiene and acetylene to be 0.9 kcal/mol (including zero-point-energy corrections) at the B3LYP/6-31G** level.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.