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Volumn 106, Issue 17, 2002, Pages 4423-4428

The interaction of Benzene with Chloro- and Fluoromethanes: Effects of Halogenation on CH/π interaction

Author keywords

[No Author keywords available]

Indexed keywords

CHLOROMETHANES; FLUOROMETHANES; INTERMOLECULAR INTERACTION ENERGIES;

EID: 0037007377     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013723t     Document Type: Article
Times cited : (113)

References (88)
  • 27
    • 0011199687 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 a crystal structure database.
  • 73
    • 0011221562 scopus 로고
    • University of Cambridge: Cambridge, U.K.; note
    • Amos, R. D. CADPAC: The Cambridge Analytical Derivatives Package, issue 6; University of Cambridge: Cambridge, U.K. 1995. A suite of quantum chemistry programs developed by Amos, R. D. with contributions from Alberts, I. L.; Andrews, J. S; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Laidig, K. E.; Laming, G.; Lee, A. M.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Simandiras, E. D.; Stone A. J.; Su, M. D.; Tozer, D. J.
    • (1995) CADPAC: The Cambridge Analytical Derivatives Package , Issue.6
    • Amos, R.D.1
  • 82
    • 0011196710 scopus 로고    scopus 로고
    • note
    • MP2(limit)'s estimated from MP2/cc-pVXZ calculations (-0.55 and -1.74 kcal/mol, respectively) are close to those from MP2/aug-cc-pVXZ calculations (-0.49 and -1.77 kcal/mol, respectively). The augmentations of the diffuse functions to cc-pVDZ and cc-pVTZ affected the calculated interaction energies substantially, while the effects of augmentations to cc-pVQZ were very small. See refs 47 and 48.
  • 87
    • 0011196918 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 in which 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 at which the molecular wave functions overlap significantly. The energies of short-range interactions decrease exponentially with distance.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.