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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2017-09-01
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| Series: | Journal of Taibah University for Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1658365516300516 |