A simple model of hydrogen bonding with particular application to trends in hydrogen‐bonded dimers |
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| Authors: | Sean A C McDowell Ajit J Thakkar |
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| Institution: | 1. Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Barbados;2. Department of Chemistry, The University of New Brunswick, Fredericton, New Brunswick, Canada E3B 5A3 |
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| Abstract: | A simple model has been proposed to explain trends in the computed interaction energy, bond length changes, frequency shifts and infrared intensities for the chlorofluoromethanes CFnClmH, FH and FArH on complexation with the isoelectronic diatomics BF, CO, N2 and the rare gas atoms Kr, Ar, Ne to form a series of linear or nearly linear hydrogen‐bonded complexes. The dipole moment derivative of the proton donor (with respect to the stretching coordinate) and the chemical hardness of the hydrogen‐bonded atom of the proton acceptor are identified as two useful parameters for rationalizing the changes in some of the molecular properties of the proton donor when the hydrogen bond is formed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | hydrogen bond dimers frequency shifts |
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