Abstract
Ab initio and MM2 calculations are used to investigate charge distributions in selected alcohols (methanol, ethanol, 2-propanol and t-butanol and exo- and endo-norbornol). The calculated net atomic charges obtained using full optimized geometries with a range of basis sets (STO-3G, 4-31G, 6-31G ∗∗) indicates that selected carbon and hydrogen atoms in the proximity of a nonbonding oxygen lone pair are more negatively charged and the carbon-hydrogen bonds are longer than usual. Analysis of the fully optimized geometries, HOMO population and net atomic charges suggests that the differences in charge distribution on the carbon and hydrogen atoms and their bond lengths can be explained in terms of hyperconjugation.
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