Abstract
Thetrans lone pair effect on the C-H bonds in methylamine and methanol has been analysed by means of CNDO/2 SCF perturbation theory using localised orbitals. The lone pair electrons are partially delocalized into the antibonding C-H orbital beingtrans orientated to the lone pair. This finding supports Hamlow's intuitive rationalization of thetrans lone pair effect.
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Bachler, V., Olbrich, G. SCF-Perturbational analysis of thetrans lone pair effect in methylamine and methanol. Theoret. Chim. Acta 57, 329–336 (1980). https://doi.org/10.1007/BF00552745
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DOI: https://doi.org/10.1007/BF00552745