Theoretical and experimental analysis of properties in heterocycles containing the aminosulphonylamino moiety

✍ Scribed by Ibon Alkorta; Concepción García-Gómez; Juan Antonio Páez; Pilar Goya

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 545 KB
• Volume: 9
• Category: Article
• ISSN: 0894-3230
• DOI: 10.1002/(sici)1099-1395(199604)9:4<203::aid-poc771>3.0.co;2-k

✦ Synopsis

A theoretical and experimental analysis of the geometric and electronic properties of compounds containing the aminosulphonylamino moiety was carried out. The theoretical properties were calculated using molecular orbital a b initb 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-ab initio 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 dipole moments and I3CNMR shifts of some of the compounds studied. Comparison of the experimental analysis with the theoretical results indicates that none of the methods studied is the most adequate to describe the geometry and electronic distribution of these molecules. The use of the 6-31G* basis set to compute the geometry of these molecules and methods which include electronic correlation (MP2/61G*// RHF/6-31G*, MP2/6-31G* and LDF) to quantify their electronic distribution are proposed.