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Volumn 17, Issue 16, 1996, Pages 1804-1819

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0038145233     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.2     Document Type: Article
Times cited : (28)

References (65)
  • 3
    • 85034304229 scopus 로고
    • E. V. Konovalov, Yu. P. Egorov, R. V. Belinskaya, V. N. Boiko, and L. M. Yagupol'skii, Zh. Prikl. Spektrosk., 14, 484 (1971); Chem. Abstr., 75, 42673a (1971).
    • (1971) Chem. Abstr. , vol.75
  • 5
    • 5244289073 scopus 로고
    • T. N. Pliev, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 30, 29 (1986); Chem. Abstr., 108, 93972e (1988).
    • (1988) Chem. Abstr. , vol.108
  • 28
    • 0004592759 scopus 로고
    • and see references therein
    • U. Koch and P. L. A. Popelier, J. Phys. Chem., 99, 9747 (1995), and see references therein.
    • (1995) J. Phys. Chem. , vol.99 , pp. 9747
    • Koch, U.1    Popelier, P.L.A.2
  • 36
    • 5244381578 scopus 로고    scopus 로고
    • R. F. W. Bader's laboratory, AIMPAC, McMaster University, Hamilton, ON L8S 4M1, Canada
    • R. F. W. Bader's laboratory, AIMPAC, McMaster University, Hamilton, ON L8S 4M1, Canada.
  • 41
    • 5244269247 scopus 로고    scopus 로고
    • note
    • The ZPVE corrections are obtained from harmonic vibrational frequencies calculated at the HF/6-31G** level and are scaled by a factor of 0.89 in accord with known overestimates at this level (see ref. 60).
  • 42
    • 85087193760 scopus 로고    scopus 로고
    • note
    • -1 vibration (the smallest frequency in 1d) it takes 0.06 kcal/mol.
  • 45
    • 5244367611 scopus 로고    scopus 로고
    • note
    • After completion of these calculations we became aware of a recent theoretical work on the phenol-water system including some geometrical data for the phenol molecule, calculated at the MP2/6-31G** level (see ref. 61). The computed bond lengths in ref. 61 differ from ours in the third decimal only (up to two units).
  • 62
    • 85087188700 scopus 로고    scopus 로고
    • note
    • 2ρ values for the BCP of the C - F bonds obtained at the HF/6-31G** level are in the range 0.20-0.28 a.u.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.