Ab initio SCF and CI study of the electronic structure and the n → π * excitation of CH oCHO, NH 2CHO, HOCHO and FCHO

Abstract

The effect of sinstituednt X in XCHO type compound has been studied for X = CH 3, NH 2, OH and F by ab initio SCF and CI calculations using a Gaussian lobe function basis set of double-zeta accuracy. The withdrawal of σ type and the donation of π type electrons by the subsituent has been studied by computing electron populations of the carbonyl group. The shift in the n → π * excitation energy through substitution has been analyzed and related to the defference in the delocalization of n orbital on the carbonyl oxygen.