Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions |
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| Authors: | Jane S. Murray Kim Paulsen Peter Politzer |
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| Affiliation: | (1) Department of Chemistry, University of New Orleans, 70148 New Orleans, LA, USA |
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| Abstract: | Electrostatic potentials computed on molecular surfaces are used to analyse some noncovalent interactions that are not in the category of hydrogen bonding, e.g. “halogen bonding”. The systems examined include halogenated methanes, substituted benzenes,s-tetrazine and l,3-bisphenylurea. The data were obtained byab initio SCF calculations. |
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| Keywords: | Electrostatic potentials non-hydrogen-bonding noncovalent interactions molecular surfaces |
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