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Volumn 105, Issue 38, 2001, Pages 8718-8726

A theoretical investigation of the effects of electronegative substitution on the strength of C-H⋯N hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONEGATIVE SUBSTITUTION;

EID: 0035960236     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011087t     Document Type: Article
Times cited : (67)

References (87)
  • 2
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    • For reviews of theoretical calculations on hydrogen-bonded systems, see: (a) Scheiner, S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: New York, 1997.
    • (1997) Hydrogen Bonding: A Theoretical Perspective
    • Scheiner, S.1
  • 3
    • 0000080240 scopus 로고    scopus 로고
    • Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Shreiner, P. R., Eds.; Wiley: Chichester
    • (b) Del Bene, J. E. in Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Shreiner, P. R., Eds.; Wiley: Chichester, 1998, p 1263.
    • (1998) Encyclopedia of Computational Chemistry , pp. 1263
    • Del Bene, J.E.1
  • 28
    • 33750970343 scopus 로고    scopus 로고
    • Alpha and beta fluoro substituents are defined as substituents attached to the carbon involved in the C-H⋯N hydrogen bond and those attached to the carbon once removed from this bond, respectively
    • Alpha and beta fluoro substituents are defined as substituents attached to the carbon involved in the C-H⋯N hydrogen bond and those attached to the carbon once removed from this bond, respectively.
  • 52
    • 33751013334 scopus 로고    scopus 로고
    • 4,19 zero-point corrections. We continue to use the G3(MP2,-CCSD) notation for simplicity
    • 4,19 zero-point corrections. We continue to use the G3(MP2,-CCSD) notation for simplicity.
  • 56
    • 0000098212 scopus 로고
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York
    • (c) Scheiner, S. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York, 1991, vol. 2, 165.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 165
    • Scheiner, S.1
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    • 0004844334 scopus 로고    scopus 로고
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York
    • (e) Kestner, N. R.; Combariza, J. E. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York, 1999, vol. 13, 99.
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 99
    • Kestner, N.R.1    Combariza, J.E.2
  • 60
    • 0011690737 scopus 로고    scopus 로고
    • note
    • 25 Subsequently, the total BSSE was evaluated by adding the difference between the BSSEs at the MP2/G3MP2large and MP2/6-31G-(d) levels to the BSSE evaluated at CCSD(T)/6-31G(d).
  • 78
    • 0011701635 scopus 로고    scopus 로고
    • note
    • -1) is calculated between analogous conformers of the fluoroethane-ammonia complex. We note, however, that the constraint of a linear hydrogen bond is not required in this latter instance, since both conformers are characterized as local minima on the potential energy surface.
  • 79
    • 0011580303 scopus 로고    scopus 로고
    • note
    • 14
  • 81
    • 0003464216 scopus 로고    scopus 로고
    • Mallard, W. G. and Linstrom, P. J., Eds., Number 69, February National Institute of Standards and Technology, Gaithersburg MD, 20899
    • Mallard, W. G. and Linstrom, P. J., Eds., NIST Chemistry WebBook, NIST Standard Reference Database, Number 69, February 2000, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).
    • (2000) NIST Chemistry WebBook, NIST Standard Reference Database


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.