Abstract
The conformation and the electronic structure of several α-heterosubstituted acetone oximes XCH2(CH3)CNOH (X = H (1), F (2), Cl (3), CH3O (4), C2H5S (5), and (CH3)2N (6)) have been determined by means of a multidisciplinary approach based on ultraviolet photoelectron (UP), electron transmission (ET), and dissociative electron attachment (DEA) spectroscopies and fully optimized ab initio 6-31G** and MP2/6-31G** calculations. The vertical ionization energy (IE) and electron affinity (EA) values related to the HOMO (πCN) and LUMO (π*CN) have been determined by the ΔSCF and ΔMP2 (IE only) procedures. The compounds studied prefer an anti (E) configuration between the OH and the CH2X group and a gauche conformation of the C−X bond with respect to the double bond, except 2 and 4 for which a syn (Z) planar structure is nearly degenerate with the E one. The spectral data, coupled with the results of the calculations, indicate that the properties of the acetone oximes are mainly governed by the mixing between the o...
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