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

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

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...

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Bibliographic Details
Main Authors: I.A. Adejoro, T.O. Esan, O.O. Adeboye, B.B. Adeleke
Format: Article
Language:English
Published: Taylor & Francis Group 2017-09-01
Series:Journal of Taibah University for Science
Subjects:
Kinetics
Ethyl dithiocarbonate
Semi-empirical
Ab-initio
Transition state
Xanthates
Online Access:http://www.sciencedirect.com/science/article/pii/S1658365516300516

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http://www.sciencedirect.com/science/article/pii/S1658365516300516

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