Theoretical study on the gas phase reaction mechanism of acetylene with nitrous oxide

被引：0
作者：
Fereshte Karami
Morteza Vahedpour
机构：
[1] University of Zanjan,Department of Chemistry
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
Mechanism; Potential energy surface; Thermodynamic; Reaction pathway;
D O I：
暂无
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学科分类号：
摘要：
The reaction mechanism of C2H2 and N2O on the singlet potential energy surface is investigated in this study, at the B3LYP/6-311++G(3df,3pd), MP2/6-311++G(d,p), and CCSD(T) levels of theory. We have obtained three kinds of products in both methods, B3LYP and MP2, which have enough thermodynamic stability. The results reveal that the product P1, CH2CO + N2, is spontaneous and exothermic with −86.176 and −83.149 kcal/mol in Gibbs free energy and enthalpy of reaction at the MP2 level, respectively. Hence, the product P1 is thermodynamically the most favored adduct of the C2H2 + N2O gas phase reaction at atmospheric pressure and 298.15 K temperature.
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页码：1513 / 1526
页数：13
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