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Cover Image, Volume 35, Issue 6
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23532
Subject(s) - dipole , cover (algebra) , hydrogen bond , polarizability , orientation (vector space) , crystallography , chemistry , bond length , physics , combinatorics , mathematics , molecule , geometry , crystal structure , organic chemistry , mechanical engineering , engineering
A polarizable dipole–dipole interaction model is established to estimate the hydrogen bond distances and interaction energies for hydrogen‐bonded complexes containing NH···O=C and CH···O=C hydrogen bonds. The chemical bonds NH, C=O, and CH are regarded as bond dipoles. The dipole–dipole interaction may be attractive or repulsive depending on the relative orientation of the two bond dipoles. The calculations by Shu‐Shi Li et al. on page 415 show that this model can accurately and efficiently yield hydrogen bond distances and interaction energies for NH···O=C and CH···O=C hydrogen‐bonded complexes.