Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 615, Issue 1-3, Pages 219-226Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(02)00220-X
Keywords
hydrogen-bond; cooperativity; molecular orbital; ab initio; electric field
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This paper provides a review of our work that emphasizes the importance of cooperative interactions (and the consequent failure of pairwise models) to explain hydrogen-bonding interactions in the solid state and peptides. The details of the calculations have been omitted for the sake of brevity. They can be found in the primary references to several aspects of. this presentation. The systems specifically discussed include aggregates of: (a) water (b) cyclohexane-1,3-dione, (c) urea and thiourea, (d) para-benzoquinone; and (d) formamide. (C) 2002 Elsevier Science B.V. All rights reserved.
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