Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction

Article type: Research Article

Authors: Chen, Yong-Kang^{a; *} | Chen, Ming-Hua^b | An, Zhen-Tao^a | Zhang, Li^a

Affiliations: [a] Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China | [b] Ordnance Technology Research Institute, Shijiazhuang, Hebei, China

Correspondence: [*] Corresponding author: Yong-Kang Chen, Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China. E-mail: sharpions@126.com.

Abstract: Two kinds of isopropyl nitrate hydrolysis reaction mechanism are calculated theoretically. The geometry frequencies of reactants and products are calculated with MP2 method. The solvation effect is investigated at the same level. The results show that the reaction tends to be nucleophilic substitution reaction when temperature is high. And the reaction potential energy in solution state is much lower than that in standard state. The calculation results can be useful for further research.

Keywords: Hydrolysis reaction, isopropyl nitrate, quantum chemistry, MP2 method

DOI: 10.3233/JCM-170771

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 18, no. 1, pp. 61-68, 2018