Hydrogen bonding in cyclopropane…HX (X = F, Cl): an ab initio SCF-MO study

Abstract

SCF-MO results using a large gaussian sp-basis set are given for the hydrogen-bonded complexes of cyclopropane with HF and HCl. The complexes are calculated to have edge-on geometry, as found experimentally. Well depths, Mulliken population indices and one-electron properties are given for the complexes.