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Volumn 104, Issue 21, 2000, Pages 5115-5121

Conformational analysis of N,N,N′N′-tetramethylsuccinamide: The role of C-h⋯o hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL ANALYSIS; CONFORMATIONS; ELECTRON ENERGY LEVELS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

EID: 0033739453     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000030o     Document Type: Article
Times cited : (34)

References (47)
  • 12
    • 33645957227 scopus 로고    scopus 로고
    • note
    • MM3(96). The program may be obtained from Tripos Associates, 1699 S. Hanley Road, St. Louis, MO 63144, for commercial users, and it may be obtained from the Quantum Chemistry Program Exchange, Mr. Richard Counts, QCPE, Indiana University, Bloomington, IN 47405, for noncommercial users.
  • 14
    • 0000513584 scopus 로고
    • Salahub, D. R., Zerner, M. C., Eds.; ACS Symposium Series 394; American Chemical Society: Washington, DC
    • (a) Andzelm, J.; Wimmer, E.; Salahub, D. R. In the Challenge of d and f Electrons: Theory and Compulation; Salahub, D. R., Zerner, M. C., Eds.; ACS Symposium Series 394; American Chemical Society: Washington, DC, 1989; p 228.
    • (1989) Challenge of D and F Electrons: Theory and Compulation , pp. 228
    • Andzelm, J.1    Wimmer, E.2    Salahub, D.R.3
  • 15
    • 0002553839 scopus 로고
    • Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York
    • (b) Andzelm, J. In Density Functional Theory in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York, 1991; p 155.
    • (1991) Density Functional Theory in Chemistry , pp. 155
    • Andzelm, J.1
  • 16
    • 3342922190 scopus 로고
    • Andzelm, J. W.; Wimmer, E J. Chem. Phys. 1992, 96, 1280. DGauss is a density functional program, which is part of Unichem and is available from Oxford Molecular.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1280
    • Andzelm, J.W.1    Wimmer, E.2
  • 30
    • 33645914244 scopus 로고    scopus 로고
    • note
    • The standard, deviation in the absolute differences for O8=C2C3-C4, C2-C3-C4-C5, and C3-C4-C5=O7 dihedral angles determined with MM3 and DFT were 13.2, 12.6, and 7.9°, respectively.
  • 34
    • 33645956018 scopus 로고    scopus 로고
    • Full optimization at the MP2 level lowered the energy of 1 by only 1.89 kcal/mol. Even smaller energy lowering was found on optimization of 2-4.
    • Full optimization at the MP2 level lowered the energy of 1 by only 1.89 kcal/mol. Even smaller energy lowering was found on optimization of 2-4.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.