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DFT Calculations and NBO Analysis of 2-Chloroethylethyldichlorosilane Unimolecular Elimination Kinetics in the Gas Phase

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Chinese Journal of Structural chemistry 2012年第5期31卷 625-634页

作者： Abolfazl Shiroudi Ehsan Zahedi chemistry Department Shahrood BranchIslamic Azad UniversityShahroodIran

Ab initio molecular orbital calculations have been used to investigate the thermal decomposition kinetics of 2-chloroethylethyldichlorosilane at the B3LYP/6-311＋G^＊＊,B3PW91/6-311＋G^＊＊,and MPW1PW91/6-311＋G^＊＊ levels of *** these methods,the results（activation parameters） obtained using the B3LYP/6-311＋G＊＊ level are in good agreement with the available experimental *** calculated data imply that in the unimolecular β-elimination reactions of the studied compound in the gas phase,the polarization of C（1）-Cl（3） and C（1）-H（4） bonds in the sense of C（1）^δ＋-Cl（3）^δ-and C（1）^δ＋-H（4）^δ-,respectively,is a determining factor in the gas phase elimination reactions 1,2 and *** of bond order,natural bond orbital charges,bond indexes,synchro-nicity parameters,and IRC calculations suggest the elimination of 2-chloroethylethyldichlorosilane via reactions 1～3 can be described as concerted and slightly *** transition state structures of these reactions are a four-membered cyclic structure.

关键词： theoretical chemistry molecular modeling thermal decomposition DFT NBO analysis IRC 2-chloroethylethyldichlorosilane

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Mechanism and Kinetic of Free Radical Reactions for Propane Using theoretical Calculations

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Journal of chemistry and Chemical Engineering 2012年第6期6卷 563-573页

作者： Abbas A- Ali Drea Nadia Izet Department of chemistry College of Science Babylon University post box No.4 Hilla-lraq Department of chemistry College of Education for Girls AL-Kufa University Al Najafe-lraq

Quantum calculation method has been used to understand and investigate the free radical reactions of propane with hydroxyl radical in vacuum through modem quantum mechanics that is package on hyperchem 8.02 program. Optimized structures and structural reactivates have been studied through bond stability and angles using DFT calculation based on the basis set 6-31G＊. Energetic properties have been calculated like total energy, Gibbs free energy, entropy, heat of formation, and rate constant for all chemical species that＇s participate in the suggested reaction mechanism. Reaction mechanism and rate determining step had been suggested according to calculation of energy barrier values, and compares between the suggested competitive reactions for each probable reaction step. Suggested structures and the probable transition states have been studied.

关键词： Free radicals reaction mechanism theoretical chemistry quantum mechanics rate determining step.

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