Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate)

• Published in: Journal of Taibah University for Science Vol. 11; no. 5; pp. 700 - 709
• Main Authors: Adejoro, I.A., Esan, T.O., Adeboye, O.O., Adeleke, B.B.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2017; Taylor & Francis Group
• Subjects: Ab-initio; Ethyl dithiocarbonate; Kinetics; Semi-empirical; Transition state; Xanthates; Ab-initio; Kinetics; Ethyl dithiocarbonate; Xanthates; Semi-empirical; Transition state

Theoretical studies were carried out to investigate the thermal decomposition of ethyl dithiocarbonates (xanthate) using Hartree–Fock at the HF/321-G* level and the density functional method with Becke 3 Lee Yang pair DFT/(B3LYP), 6-31G*, 6-31G**, 6-31+G*, MP2 and CCSD in the ab initio method of cal...