کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5143481 1496567 2017 19 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Quantum mechanical studies of the kinetics, mechanisms and thermodynamics of gas-phase thermal decomposition of ethyl dithiocarbonate (xanthate)
چکیده انگلیسی
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 calculation using Spartan 10. Geometric parameters, such as the bond length, bond angles, dihedral angles, heat of formation, atomic charges and vibrational frequencies, were obtained. The data were used to calculate the thermodynamics parameters, change in entropy ΔS, enthalpy change ΔH, free energy G, pre-exponential factor A, rate k at 623 K, and variation of rate k with temperatures from 498-623 K at temperature intervals of 25 K. It was observed that the values obtained are in good agreement with the experimental values for the ab initio methods, and according to Arrhenius theory, the calculated rate k increases with increasing temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Taibah University for Science - Volume 11, Issue 5, September 2017, Pages 700-709
نویسندگان
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