THEORETICAL AND EXPERIMENTAL-ANALYSIS OF PROPERTIES IN HETEROCYCLES CONTAINING THE AMINOSULPHONYLLAMINO MOIETY

A theoretical and experimental analysis of the geometric and electroni c properties of compounds containing the aminosulphonylamino moiety wa s carried out, The theoretical properties were calculated using molecu lar orbital ab initio methods at the Hartree-Fock (HF) and second orde r Moller-Plesset (MP2) levels of theory, local density functional (LDF ) ab initio methods and the semi-ab initio method, SAM1, on sulphamide and seven heterocyclic compounds containing the aminosulphonylamino g roup, The experimental analysis has been performed using x-ray structu res of related compounds gathered in the Cambridge Structural Database together with experimental dipole moments and (13)CNMR shifts of some of the compounds studied, Comparison of the experimental analysis wit h the theoretical results indicates that none of the methods studied i s the most adequate to describe the geometry and electronic distributi on of these molecules. The use of the 6-31G basis set to compute the geometry of these molecules and methods which include electronic corre lation (MP2/61G//RHF/6-31G*, MP2/6-31G* and LDF) to quantify their el ectronic distribution are proposed.