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Volumn 101, Issue 10, 1997, Pages 1912-1919

Polar effect in hydrogen abstraction reactions from halo-substituted methanes by methyl radical: A comparison between Hartree-Fock, perturbation, and density functional theories

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EID: 0001494631     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9620680     Document Type: Article
Times cited : (22)

References (55)
  • 2
    • 0004032955 scopus 로고
    • Kochi, J. K., Ed.; John Wiley & Sons, Inc.: New York
    • (b) Russel, G. A. Free Radicals; Kochi, J. K., Ed.; John Wiley & Sons, Inc.: New York, 1973; Vol. 1.
    • (1973) Free Radicals , vol.1
    • Russel, G.A.1
  • 48
    • 84987111851 scopus 로고
    • Sosa, C.; Schlegel, H. B. Int. J. Quantum Chem. 1986, 29, 1001; 1987, 30, 155.
    • (1987) Int. J. Quantum Chem. , vol.30 , pp. 155
  • 49
    • 85033174046 scopus 로고    scopus 로고
    • note
    • The C-H bond length in methane, computed at various levels of theory with the 6-31G* basis set, is 1. 084 Å (HF), 1. 090 Å (MP2), 1. 085 Å (BHLYP), 1. 093 Å (B3LYP), and 1. 100 Å (BLYP). At the B3LYP level with the 6-31G** basis set the C-H distance becomes 1. 092 Å.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.