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Local and nonlocal density functional calculations of the molecular structure of isomeric thiadiazole monoxides
Author(s) -
Glossman Mitnik Daniel,
Márquez Lucero Alfredo
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)81:1<105::aid-qua12>3.0.co;2-7
Subject(s) - density functional theory , molecule , dipole , conjugated system , chemistry , computational chemistry , chemical physics , electronic structure , polymer , organic chemistry
Conjugated organic heterocycles are systems of growing interest in materials science in view of the potential applications in fields such as electronics, photonics, sensors, or corrosion protection. The study of their molecular properties serves as a model for the prediction of the behavior of potentially conductive oligomers and polymers. A detailed analysis of isomeric thiadiazole monoxide molecules has been done using Hartree–Fock and local (SVWN) and nonlocal (BLYP, B3LYP) 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. With these results and the analysis of the dipole moments, the molecular electrostatic potentials and the total electron density maps, several conclusions have been inferred about the preferred sites of chemical reaction of the studied compounds. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 105–115, 2001