Conformations and electronic structure of cyclic sulfites and quantum-chemical calculations, ab initio and in the CNDO/2 approximation

Abstract

Ab initio quantum-chemical calculations transmit satisfactorily the conformational and electronic properties of cyclic esters of sulfurous acid, whereas calculations in the CNDO/2 approximation gives a satisfactory description of only the features of electronic structures of this class of compounds. © 1985 Plenum Publishing Corporation.