నైరూప్య

A Thermodynamic Insight on Dissociation Pathways of Chlorinated Alkyl Sulfides: Computational Quantum

Gangadhar Andaluri

Organophosphorus compounds are widely used in the manufacturing industry and pyrolysis is most commonly used for their destruction. These compounds dissociate in to chlorinated alkyl sulfides and further dissociate in to toxic products. This study describes a computational approach to determine the pathways of dissociation of these compounds. Several pathways were examined and energy level diagrams were presented for each of the possible dissociation pathways. There is no information available on these pathways in literature and this study reduces the knowledge gap. Geometry optimizations were performed for the parent molecules, transition states and the dissociation products. This study suggested that using higher basis sets is better compared to using modest basis sets for energy calculations for chlorinated compounds.