I. Alkorta et al., THEORETICAL AND EXPERIMENTAL-ANALYSIS OF PROPERTIES IN HETEROCYCLES CONTAINING THE AMINOSULPHONYLLAMINO MOIETY, Journal of physical organic chemistry, 9(4), 1996, pp. 203-211
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.