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Volumn 110, Issue 33, 2006, Pages 10163-10168

Magnitude and directionality of the interaction energy of the aliphatic CH/π interaction: Significant difference from hydrogen bond

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; BENZENE; CHLORINE; METHANE; MOLECULAR ORIENTATION;

EID: 33748545940     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064206j     Document Type: Article
Times cited : (127)

References (70)
  • 10
    • 0003770889 scopus 로고    scopus 로고
    • Stone, A. J., Ed.; Clarendon Press: Oxford, U.K.
    • The theory of intermolecular forces; Stone, A. J., Ed.; Clarendon Press: Oxford, U.K., 1996.
    • (1996) The Theory of Intermolecular Forces
  • 49
    • 33748581241 scopus 로고
    • CADPAC: The Cambridge analytical derivatives package
    • University of Cambridge, A suite of quantum chemistry programs developed by Amos, R. D. et al.
    • CADPAC: The Cambridge Analytical Derivatives Package, Issue 6, Technol. rep., University of Cambridge, 1995, A suite of quantum chemistry programs developed by Amos, R. D. et al.
    • (1995) Technol. Rep. , Issue.6
  • 50
    • 33748572510 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.
  • 61
    • 33748577598 scopus 로고    scopus 로고
    • note
    • The repulsion between benzene and chlorine atom is the cause of the positive interaction energy of the benzene-chloromethane complex when θ = 180°.
  • 63
    • 33748566207 scopus 로고    scopus 로고
    • The interaction energy of the activated CW/π interaction (benzene-acetylene complex) has weak orientation dependence (refs 12-14)
    • The interaction energy of the activated CW/π interaction (benzene-acetylene complex) has weak orientation dependence (refs 12-14).
  • 68
    • 33748572863 scopus 로고    scopus 로고
    • note
    • es (2.87 kcal/mol) is close to the difference of the total interaction energy, which shows that highly orientation dependent electrostatic interaction mainly determines the stable orientation of the benzenechloroform complex.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.