Molecular orbital theory of the hydrogen bond. V. Hydrogen bonding through the lone pair and the pi system inHFsngbnd;HCN

摘要

Ab initioLCAOSCF calculations with a minimal STOhyphen;3G basis set have been performed on dimersHFsngbnd;HCNwith HCN as the proton acceptor molecule. The equilibrium dimer has a linearFHmiddot;middot;middot;NCHstructure which is well described by the general hybridization model for the hydrogen bond. Hydrogen bond formation through the pgr; electron system of HCN has also been investigated. It is found that the pgr; dimers do not correspond to equilibrium structures on the intermolecularHFsngbnd;HCNpotential surface.