title: CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles.
abstract: The results of the calculation of several molecular descriptors of isomeric thiadiazoles through the CBS-QB3 model chemistry are presented in this work. The results could be useful in quantitative structure-activity relationship (QSAR) or quantitative structure-property relationship (QSPR) studies of derivatives of the nitrogen-containing analogs of thiophene.
authors.affiliation: Grupo NANOCOSMO and PRINATEC, CIMAV, S.C. Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31109, Mexico. daniel.glossman@cimav.edu.mx
authors.forename: Daniel
authors.initials: D
authors.lastname: Glossman-Mitnik
mesh_terms: D007536:Isomerism; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D055672:Static Electricity; D013830:Thiadiazoles / Q000737:chemistry*
chemical_list: D013830:Thiadiazoles