Theoretic studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reactions of 1-chloropropane and 2-chloropropane

被引：3
|
作者：
Saheb, V. [1 ]
机构：
[1] Shahid Bahonar Univ Kerman, Dept Chem, Kerman 76169, Iran
来源：
STRUCTURAL CHEMISTRY | 2014年 / 25卷 / 01期
关键词：
1-Chloropropane; 2-Chloropropane; Unimolecular reaction; RRKM theory; DENSITY-FUNCTIONAL GEOMETRIES; TRANSITION-STATE THEORY; SET MODEL CHEMISTRY; PULSE SHOCK-TUBE; THERMAL-DECOMPOSITION; HYDROGEN; APPROXIMATION; TEMPERATURE; MOLECULES; CONSTANTS;
D O I：
10.1007/s11224-013-0240-2
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The potential energy surfaces of the gas-phase unimolecular decomposition reactions of 1-chloropropane and 2-chloropropane are investigated by various quantum chemical methods including CCSD(T), CCSD, GBS-QB3, C3B3, MP4, MP2, and B3LYP. Modified strong collision/RRKM theory was used to calculate the unimolecular rate constants as a function of pressure and temperature. It is found that the major reaction pathway is the HCl elimination. It is predicted that bond dissociation reactions have negligible contribution to the overall rate constant. The computed rate constants are compared with the available experimental data.
引用
收藏
页码：21 / 28
页数：8
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