LCAO MO CALCULATIONS ON A SERIES OF NITRILES AND SOME RELATED MOLECULES BY A METHOD OF SELF-CONSISTENT FORMAL CHARGES

Abstract

A method of self-consistent charges has been applied to an LCAO MO calculation of a series of nitriles and some related molecules. The π-electron bond orders and π-electron densities were calculated for all the molecules considered. The entire calculation was programmed for operation on the IBM 1620 with alterations of the input data for the different molecules. The calculated bond orders yield bond lengths for C—C and C=C bonds in good agreement with experimental data, except when two or more triple bonds are present in the molecule. By the assumption of additivity of the bond orders obtained for the two orthogonal pi-electron systems, bond orders are obtained which yield bond lengths in satisfactory agreement with the experimental results for all CC bonds. For the nitrile bonds the calculated bond orders were fitted to a linear equation with the experimental bond lengths.