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Volumn 18, Issue 15, 1997, Pages 1827-1847

Molecular mechanics studies (MM4) of sulfides and mercaptans

Author keywords

Mercaptans; Molecular mechanics; Sulfides; Vibrational spectra

Indexed keywords


EID: 0000359940     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19971130)18:15<1827::AID-JCC1>3.0.CO;2-Q     Document Type: Article
Times cited : (29)

References (77)
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    • note
    • The MM4 program will be available in due course to commercial users from Tripos Associates, 1699 S. Hanley Road, St. Louis, MO 63144. It will be available to academic users from either Tripos Associates or from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47405.
  • 10
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    • Dissertation submitted to the University of Georgia in partial fulfillment of the requirements for the Ph.D.
    • Y. Fan, Dissertation submitted to the University of Georgia in partial fulfillment of the requirements for the Ph.D., 1994.
    • (1994)
    • Fan, Y.1
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    • 0001556398 scopus 로고    scopus 로고
    • J. R. Kneisler and N. L. Allinger, J. Comput. Chem., 17, 757 (1996); L. Norskov-Lauritsen and N. L. Allinger, J. Comput. Chem., 5, 326 (1984); G. Jeffrey and R. Taylor, J. Comput. Chem., 1, 99 (1980); P. Aped, unpublished data included in the MM3 program.
    • (1996) J. Comput. Chem. , vol.17 , pp. 757
    • Kneisler, J.R.1    Allinger, N.L.2
  • 14
    • 84986436979 scopus 로고
    • J. R. Kneisler and N. L. Allinger, J. Comput. Chem., 17, 757 (1996); L. Norskov-Lauritsen and N. L. Allinger, J. Comput. Chem., 5, 326 (1984); G. Jeffrey and R. Taylor, J. Comput. Chem., 1, 99 (1980); P. Aped, unpublished data included in the MM3 program.
    • (1984) J. Comput. Chem. , vol.5 , pp. 326
    • Norskov-Lauritsen, L.1    Allinger, N.L.2
  • 15
    • 84986505702 scopus 로고
    • J. R. Kneisler and N. L. Allinger, J. Comput. Chem., 17, 757 (1996); L. Norskov-Lauritsen and N. L. Allinger, J. Comput. Chem., 5, 326 (1984); G. Jeffrey and R. Taylor, J. Comput. Chem., 1, 99 (1980); P. Aped, unpublished data included in the MM3 program.
    • (1980) J. Comput. Chem. , vol.1 , pp. 99
    • Jeffrey, G.1    Taylor, R.2
  • 16
    • 0001556398 scopus 로고    scopus 로고
    • unpublished data included in the MM3 program
    • J. R. Kneisler and N. L. Allinger, J. Comput. Chem., 17, 757 (1996); L. Norskov-Lauritsen and N. L. Allinger, J. Comput. Chem., 5, 326 (1984); G. Jeffrey and R. Taylor, J. Comput. Chem., 1, 99 (1980); P. Aped, unpublished data included in the MM3 program.
    • Aped, P.1
  • 19
    • 85033161016 scopus 로고    scopus 로고
    • note
    • 3, for example, the deformation would be slightly larger, so the effect should be small but maybe not exactly zero. The H-C-S bond angles, on the other hand, are expected to, and do, undergo large torsionally dependent angular changes.
  • 68
    • 0000400950 scopus 로고
    • R. L. Willer and E. L. Eliel, J. Am. Chem. Soc., 99, 1925 (1977); E. L. Eliel and R. L. Willer, J. Am. Chem. Soc., 99, 1936 (1977). The observed values were obtained in solution at -83°C for compounds 1-3 and -95°C for compounds 4-7. MM4 values are calculated at the same temperature, while the MM3 values are steric energy differences.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 1925
    • Willer, R.L.1    Eliel, E.L.2
  • 69
    • 0001317604 scopus 로고
    • The observed values were obtained in solution at -83°C for compounds 1-3 and -95°C for compounds 4-7. MM4 values are calculated at the same temperature, while the MM3 values are steric energy differences
    • R. L. Willer and E. L. Eliel, J. Am. Chem. Soc., 99, 1925 (1977); E. L. Eliel and R. L. Willer, J. Am. Chem. Soc., 99, 1936 (1977). The observed values were obtained in solution at -83°C for compounds 1-3 and -95°C for compounds 4-7. MM4 values are calculated at the same temperature, while the MM3 values are steric energy differences.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 1936
    • Eliel, E.L.1    Willer, R.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.