CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles.
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.
Glossman-Mitnik
Daniel
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Grupo NANOCOSMO and PRINATEC, CIMAV, S.C. Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31109, Mexico. daniel.glossman@cimav.edu.mx
D007536:Isomerism; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D055672:Static Electricity; D013830:Thiadiazoles / Q000737:chemistry*
D013830:Thiadiazoles