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 analysis of the studied molecules has been performed by resorting to density funct...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2001-03, Vol.538 (1), p.201-210
Main Authors: Glossman Mitnik, D, Lucero, A.Márquez
Format: Article
Language:English
Subjects:
Density functional theory
Fukui function
Hardness
Polymers
Reactivity
Thiadiazolidines
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Summary: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 analysis of the studied molecules has been performed by resorting to density functional theory, obtaining several sensitivity coefficients such as the molecular energy, net atomic charges, global and local hardness, global and local softness and Fukui functions. Molecular structure and electronic properties calculated using the hybrid B3LYP proved to be the most accurate. It is concluded that the 1,3,4-thiadiazolidine would be the most reactive of the four isomers.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(00)00703-X