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Volumn 106, Issue 23, 2002, Pages 5638-5652

Molecular mechanics (MM4) calculations on amides

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENTS; HEAT OF FORMATION; VIBRATIONAL SPECTRA;

EID: 0037071951     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014426r     Document Type: Article
Times cited : (37)

References (70)
  • 2
    • 0024821263 scopus 로고
    • note
    • The MM3 program is available to all users from Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144. Academic users, and others from nonprofit organizations, may alternatively obtain the program from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47405. The program is described in the following references: (a) Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 8551
    • Allinger, N.L.1    Yuh, Y.H.2    Lii, J.-H.3
  • 4
    • 5244299085 scopus 로고    scopus 로고
    • MM4 will be available from the same sources in due course, and is described in the following references
    • MM4 will be available from the same sources in due course, and is described in the following references: (a) Allinger, N. L.; Chen, K.-H.; Lii, J.-H. J. Comput. Chem. 1996, 17, 642
    • (1996) J. Comput. Chem. , vol.17 , pp. 642
    • Allinger, N.L.1    Chen, K.-H.2    Lii, J.-H.3
  • 53
    • 0011230050 scopus 로고
    • Ph.D. Dissertation, University of Georgia
    • Pathiaseril, A., Ph.D. Dissertation, University of Georgia, 1987.
    • (1987)
    • Pathiaseril, A.1
  • 69
    • 0011159273 scopus 로고
    • note
    • A similar disagreement was also found in the heat of formation of diadamantane. This disagreement resulted, at least in part, because diadamantane exists in two polymorphic forms, and this fact was not realized in the heat of combustion experiment [Clark, T.; Knox, T. McO.; McKervey, M. A.; Mackle, H.; Rooney, J. J. J. Am. Chem. Soc. 1975, 97, 3835].
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 3835
    • Clark, T.1    Knox, T.McO.2    McKervey, M.A.3    Mackle, H.4    Rooney, J.J.5
  • 70
    • 3042988525 scopus 로고
    • note; footnote 33 in N. L. Allinger
    • Once the problem was later recognized, the necessary experiments were repeated, and the experimental value came into good agreement with the MM2 value [personal correspondence from M. A. McKervey to N. L. Allinger, footnote 33 in N. L. Allinger, J. Am. Chem. Soc. 1977, 99, 8127].
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 8127


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.