Hartree-Fock (HF) and local and nonlocal density functional (DFT) calculations of the molecular structure of isomeric thiadiazolidines

A detailed study of isomeric thiadiazolidine molecules has been done using HF and local and nonlocal density functionals and optimizing the molecular geometries by means of the gradient technique. A charge sensitivity analysi s of the studied molecules has been performed by resorting to density funct ional theory, obtaining several sensitivity coefficients such as the molecu lar energy, net atomic charges, global and local hardness, global and local softness and Fukui functions. Molecular structure and electronic propertie s calculated using the hybrid B3LYP proved to be the most accurate. It is c oncluded that the 1,3,4-thiadiazolidine would be the most reactive of the f our isomers. (C) 2001 Elsevier Science B.V. All rights reserved.