J. Phys. Org. Chem., 9, 203-211 (1996).

DOI: 10.1002/(SICI)1099-1395(199604)9:4<203::AID-POC771>3.0.CO;2-K

Theoretical and experimental analysis of properties in heterocycles containing the aminosulfonylamino moeity

A the theoretical and experimental analysis of the geometric and electronic properties of compounds containing the aminosulphonylamino moiety was carried out. The theorethical properties were calculated using molecular orbital ab initio methods at the Hartree-Fock (HF) and second order Moller-Plesset (MP2) levels of theory, local density functional (LDF) ab initio methods and the semi-empirical method, SAM1, on sulphamide and seven heterocyclic compounds containing the aminosulphonylamino group. The experimental analysis has been performed using X-ray structures of related compounds gathered in the Cambridge Structural Database together with experimental analysis with the theoretical results indicates that none of the methods studied is the most adequate to describe the geometry and the electronic distribution of these molecules. The use of the 6-31G* basis set to compate the geometry of these molecules and methods which include electronic correlations (MP2/6-31G*//RHF/6-31G*, MP2/6-31G* and LDF) to quantify their electronic distribution are proposed.