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Volumn 122, Issue 15, 2000, Pages 3746-3753

The magnitude of the CH/π interaction between benzene and some model hydrocarbons

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; BENZENE; ETHANE; ETHYLENE; HYDROCARBON; HYDROGEN; METHANE;

EID: 0034685467     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja993972j     Document Type: Article
Times cited : (528)

References (87)
  • 16
    • 0342513552 scopus 로고    scopus 로고
    • note
    • Umezawa et al. reported that more than 75% of organic crystals have a short contact of the C-H bond with the π system from analysis of the crystal structure database.
  • 63
    • 0003990718 scopus 로고
    • CADPAC: The Cambridge Analytical Derivatives Package
    • University of Cambridge; a suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su, and D. J. Tozer
    • Amos, R. D. CADPAC: The Cambridge Analytical Derivatives Package, Issue 6, Technical Report, University of Cambridge, 1995; a suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M. D. Su, and D. J. Tozer.
    • (1995) Technical Report , Issue.6
    • Amos, R.D.1
  • 69
    • 0343383125 scopus 로고    scopus 로고
    • note
    • MP2(limit) values estimated from MP2/cc-pVXZ calculations are close to those from MP2/ aug-cc-pVXZ calculations. The augmentations of the diffuse functions to cc-pVDZ and cc-pVTZ substantially affected the calculated interaction energies, while the effects of augmentations to cc-pVQZ were very small. See ref 85.
  • 74
    • 0342947645 scopus 로고    scopus 로고
    • note
    • CCSD(T)(limit) and ΔZPE) is -0.98 kcal/mol.
  • 75
    • 0342947643 scopus 로고    scopus 로고
    • note
    • Nonbonding interactions can be separated into two main types. One is long-range interactions such as electrostatic and dispersion interactions where the energy of interaction behaves as some inverse power of R. Another is short-range interactions such as exchange-repulsion and charge-transfer interactions. Short-range interactions arise at distances where the molecular wave functions overlap significantly. The energies of short-range interactions decrease exponentially with distance.
  • 76
    • 0343383123 scopus 로고    scopus 로고
    • unpublished work
    • K. Honda, unpublished work.
    • Honda, K.1
  • 77
    • 0342947642 scopus 로고    scopus 로고
    • note
    • es values only slightly.
  • 86
    • 0343383121 scopus 로고    scopus 로고
    • note
    • Osawa and co-workers analyzed the preference of vicinal alkyl/ phenyl gauche conformation by molecular mechanic. They reported that the preference was predicted semiquantitatively without taking into account any contributions of specific attractive force between the C-H bond and the π system by molecular mechanics calculations and that dispersion interaction was the controlling factor to realize the stable gauche conformation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.