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Volumn 112, Issue 1, 2008, Pages 134-145

Transition from moderate to strong hydrogen bonds: Its identification and physical bases in the case of O-H⋯O intramolecular hydrogen bonds

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARRIER CONCENTRATION; MECHANICAL PROPERTIES; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 38649122689     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076668i     Document Type: Article
Times cited : (39)

References (121)
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    • and references therein
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    • 8b (i) the proton is confined to the potential well near one atom in the case of weak (normal) HBs; (ii) the zero-point vibrational energy (ZPVE) of the hydrogen (but not of deuterium) exceeds the proton transfer barrier for strong LBHBs; (iii) both the proton and the deuterium have sufficient ZPVE to shuttle between the two hydrogen-bonded atoms for very strong HBs.
    • 8b (i) the proton is confined to the potential well near one atom in the case of weak (normal) HBs; (ii) the zero-point vibrational energy (ZPVE) of the hydrogen (but not of deuterium) exceeds the proton transfer barrier for strong LBHBs; (iii) both the proton and the deuterium have sufficient ZPVE to shuttle between the two hydrogen-bonded atoms for very strong HBs.
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    • The ECHB model is supported by other works as well: (a) Schiøtt, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J. Am. Chem. Soc. 1998, 120, 12117.
    • The ECHB model is supported by other works as well: (a) Schiøtt, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J. Am. Chem. Soc. 1998, 120, 12117.
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    • A more detailed rationale along with some model chemistry studies has been provided in ref 37
    • A more detailed rationale along with some model chemistry studies has been provided in ref 37.
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    • 46b
    • 46b
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    • There also have been estimates in the range of 14-28 kcal/mol. 48d,e
    • 48d,e
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    • We acknowledge and thank the suggestion of a reviewer who suggested to us that some of the theoretical topological features such as ρhb, ∇2&rhohb, and λi.hb (i -1-3) obtained for the weak HB systems may be compared to experimental values for O⋯H PCS interactions reported in ref 19c
    • i.hb (i -1-3) obtained for the weak HB systems may be compared to experimental values for O⋯H PCS interactions reported in ref 19c.
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    • 51c We make note of these suggestions here for the benefit of readers who may be interested to pursue such comparisons.
    • 51c We make note of these suggestions here for the benefit of readers who may be interested to pursue such comparisons.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.