Theoretical study of substituent effects on the barrier energy of CH2NH + NO reaction in gas phase
کد مقاله : 1325-PHYSCHEM20
سمیه اصغرزاده *، 1مرتضی واحدپور، 2حمیرا ثقفی
1هیئت علمی دانشگاه زنجان
چکیده مقاله:
The reaction of methanimine with NO on the doublet potential energy surface was carried out using the UMP2, UB3LYP and CCSD(T)//B3LYP theoretical approaches in connection with the 6-311++G (d, p) and some other basis sets. Two pre-reactive complex, C1 and C2 was formed between CH2NH and nitric oxide. From a variety of this complex, two types of products are obtained that one of them are found to be thermodynamically stable. In thermodynamic viewpoint, CH3+N2O adduct is spontaneous and exothermic with -14.30 and -13.63 kcal/mol in Gibbs free energy and enthalpy of reaction at the UB3LP level, respectively. In kinetic point of view, the mentioned products after passing one transition state is the most favor pathway of reaction. In this reaction, for HCN+ HNOH adduct is the main kinetically product. So, we have studied the substituent effects on the barrier energy in this path. The obtained substituent effects analysis showed that the barrier energy is reduced when one of the hydrogen atom in –CH2 is substituent via activating group such as –NH2.
کلیدواژه ها:
Mechanism; methanimine; Potential energy surface; substituent; activating group
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