Abstrakt

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.

Haftungsausschluss: Dieser Abstract wurde mit Hilfe von Künstlicher Intelligenz übersetzt und wurde noch nicht überprüft oder verifiziert

Indiziert in

Chemical Abstracts Service (CAS)
Google Scholar
Open J Gate
Academic Keys
ResearchBible
The Global Impact Factor (GIF)
CiteFactor
Kosmos IF
Elektronische Zeitschriftenbibliothek
RefSeek
Hamdard-Universität
Weltkatalog wissenschaftlicher Zeitschriften
IndianScience.in
Gelehrter
Publons
International Innovative Journal Impact Factor (IIJIF)
Internationales Institut für organisierte Forschung (I2OR)
Kosmos

Mehr sehen