MOLECULAR PROPERTIES OF SOME SMALL ORGANIC MOLECULES

Abstract

Small Gaussian basis sets have been used to study the bonding in some three membered ring compounds containing carbon and nitrogen. Molecular properties such as dipole moments, field gradients, quadrupole coupling constants, average diamagnetic susceptibilities, molecular quadrupole moments and diamagnetic nuclear shielding constants have been calculated and enable a comparison of the carbon and nitrogen atoms in several different bonding situations. Localized orbitals and bond moments have also been determined to complete the picture of the bonding in the series of molecules. Some results on oxygen and sulphur ring compounds will hopefully also be available.