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Volumn 105, Issue 12, 2001, Pages 2582-2590

Model study of the acid-base proton-transfer reaction of the ClH⋯OH2 pair in low-polarity solvents

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR VIBRATIONS; PERMITTIVITY; SOLVENTS;

EID: 0035967366     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003880c     Document Type: Article
Times cited : (23)

References (81)
  • 19
    • 0033580270 scopus 로고    scopus 로고
    • Hynes, J. T. Nature 1999, 397, 565.
    • (1999) Nature , vol.397 , pp. 565
    • Hynes, J.T.1
  • 35
    • 53149147082 scopus 로고    scopus 로고
    • and references therein
    • Ando, K.; Hynes, J.T. Adv. Chem. Phys. 1999, 770,381-430 and references therein.
    • (1999) Adv. Chem. Phys. , vol.770 , pp. 381-430
    • Ando, K.1    Hynes, J.T.2
  • 48
    • 0011638238 scopus 로고    scopus 로고
    • note
    • It is clear that the bend coordinate of the hydrogen bond complex may play an important role in the energetics and dynamics of the PT reaction. However, for simplicity, this coordinate is frozen in the present study, and this aspect of the problem will be addressed in future work.
  • 50
    • 0011577718 scopus 로고    scopus 로고
    • note
    • The optimized geometry calculated by MP2/6-31-H-G** calculations gives nia = 1-28 A, TOM = 1-90 A, RCIO = 3.19 A, and TOHW = 0.964 A. The H-O-H angle in the water molecule is 106.0°, and the Cl-H-O angle is 178.5°.
  • 53
    • 0011579218 scopus 로고    scopus 로고
    • note
    • The Morse potential at small r typically is not as strongly repulsive as that found, for example, in ab initio calculations.
  • 58
    • 0011638351 scopus 로고    scopus 로고
    • note
    • One could equivalently use an energy gap coordinate (see, e.g., ref 17) to characterize a solvent coordinate. For the present purposes, the coordinate z is slightly preferable in that it gives a sense of the polarization state in the solvent via eq 12.
  • 62
    • 33845482620 scopus 로고    scopus 로고
    • Laage, D.; Thompson, W. H.; Hynes, J. T. Work in progress
    • Laage, D.; Thompson, W. H.; Hynes, J. T. Work in progress.
  • 66
    • 0011699295 scopus 로고    scopus 로고
    • note
    • On a related point, Golubev et al.40 have examined the HC1 and pyridine acid-base pair and find that under the conditions of their experiment it only exists in the ionized form of chloride ion and pyridinium. This is not inconsistent with the present results involving water, a much weaker base.
  • 67
    • 0000065379 scopus 로고
    • Covington, A. K., Dickinson, T., Eds.; Plenum Press: New York
    • King, E. J. In Physical Chemistry of Organic Solvent Systems; Covington, A. K., Dickinson, T., Eds.; Plenum Press: New York, 1973; pp 331-388.
    • (1973) Physical Chemistry of Organic Solvent Systems , pp. 331-388
    • King, E.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.