Ab Initio Study of the Various Pathways of the Decomposition ([2+2]elimination) of 2-Chloroethyltrichlorosilane |
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| Authors: | Davood Nori-Shargh Nasrin Saroogh Farahani Mostafa Mohammadpour Amini Saeed Jameh-Bozorghi |
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| Affiliation: | 1. Chemistry Department, Graduate Faculty, Arak Branch, Islamic Azad University , Arak, Iran;2. Chemistry Department, Science and Research Campus, Islamic Azad University , Hesarak, Poonak, Tehran, Iran;3. Chemistry Department, Science and Research Campus, Islamic Azad University , Hesarak, Poonak, Tehran, Iran;4. Chemistry Department, Shahid Beheshti University , Evin-Tehran, Iran;5. Chemistry Department, Graduate Faculty, Arak Branch, Islamic Azad University , Arak, Iran |
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| Abstract: | ![]()
Abstract The decomposition of 2-chloroethyltrichlorosilane (1) to ethylene-tetrachlorosilane (2), hydrogen chloride-ethylenetrichlorosilane (3), and ethylenechloride-trichlorosilane (4) was investigated using ab initio Molecular Orbital (MO) and Density Functional Theory (DFT). Study on the HF/6-31G level of theory revealed that the required energy for the decomposition of compound 1 to 2, 3, and 4 is 59.86, 101.13, and 63.29 kcal mol?, respectively. MP2/6-31G*//HF/6-31G* calculated barrier height for the decomposition of compound 1 to 2, 3, and 4 is 60.59, 94.04, and 66.91 kcal mol?1, respectively. Also, B3LYP/6-31G*//HF/6-31G* results indicate that the barrier height for the decomposition of compound 1 to 2, 3, and 4 is 51.71, 85.38, and 53.74 kcal mol?1, respectively. Among the three methods, which have been used to calculate the barrier height of the decomposition of compound 1 to 2–4, B3LYP/6-31G**//HF/6-31G** is in good agreement with the reported experimental data. Contrary to the previously evaluated experimental values for the decomposition of compoun 1 to 3 and 4, all three methods predict a higher energy barrier for these reactions. |
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| Keywords: | 2-chloroethyltri(chloro)silane decomposition molecular modeling ab initio calculation |
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