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.
TangZ.X.LiX.H. and ZhangR.Z., Calculation of bond dissociation energies of O-N bond for some nitroester energetic materials, Journal of Henan University of Science and Technology: Natural Science33(3) (2012), 80–85.
2.
CoxA.P. and WaringS., Microwave spectrum, structure, and dipole moment of methyl nitrate, Trans Faraday Soc67 (1971), 3441–3450.
3.
ZhangR.Z. and LiX.H., Calculation of heats of formation of nitroester energetic materials, Journal of Henan University of Science and Technology: Natural Science36(3) (2015), 96–101.
4.
ShishkovI.F.VilkovL.V.KolonitsM. et al., The molecular geometries of some cyclic nitramines in the gas phase, Structural Chemistry (2) (1991), 57–64.
5.
LiuH.WangF. and GongX.D., DFT studies on 7-nitrotetrazolo [1,5] furazano [4,5-b] pyridine 1-oxide: Crystal structure, detonation properties, sensitivity and effect of hydrostatic compression, Structural Chemistry25 (2014), 239–249.
6.
MuthurajanH.SivabalannR.TalawarM.B. et al., Prediction of heat of formation and related parameters of high energy materials, Journal of Hazardous Materials133 (2006), 30–45.
7.
DuL.ZengX.Q.GeM.F. et al., Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate, J Phys Chem878 (2008), 26–31.
8.
KhrapkovskiiG.M.ShamsutdiovT.F.ChachkovD.V. et al., Energy of the O-NO2 bond dissociation and the mechanism of the gas-phase monomolecular decomposition of aliphatic alcohol nitroesters, Journal of Molecular Structure: Theochem686 (2004), 185–192.
9.
TrueN.S., Computational and experimental studies using absorption spectroscopy and vibrational circular dichroism, Spectrochimica Acta39 (1983), 867–873.
10.
ZengX.L.ChenW.H.LiuJ.Z. et al., Study on NPN and IPN using density functional theory, Computers and Applied Chemistry25(2) (2008), 201–204.
11.
ThorntonE.R., A simple theory for predicting the effects of substituent changes on transition-state geometry, J Am Chem Soc89 (1967), 2915–2927.
12.
GongX.D.ZhangX.W. and XiaoH.M., The geometric structure and hydrolysis mechanism of isopropyl nitrate, Explosives (4) (1994), 18–22.
13.
LiuZ.Y.YanH.LiuH.F. et al., Analysis on the decomposition mechanism of a kind of propellant by quantum chemistry method, Initiators & Pyrotechnics (2) (2007), 17–22.
14.
WangD.X. and XiaoH.M., Quantum chemical studies on SN2 reaction of alkyl nitrates in gas phase, Chinese Journal of Explosive & Propellant (1) (2002), 67–69.
15.
BeulahG.JoaquínL.B. and AnibalS., Comparative theoretical study of Au1-3 and Cu1-3 clusters supported on SAPO-11 and their interactions with CO, Journal of Computational Methods in Sciences and Engineering (2016), 1–8.
16.
BeulahG.JoaquínL.B. and AnibalS., Theoretical study of small clusters Au_{5-6} on Au/SAPO-11 catalysts and their interactions with CO, Journal of Computational Methods in Sciences and Engineering (1–3) (2014), 45–52.
17.
Laura1R.TibisayP.LoretoD. et al., Theoretical modeling of surface functionalization of coronene by oxidation reactions with OH, Journal of Computational Methods in Sciences and Engineering (1–3) (2014), 81–91.
18.
CukrowskiI. and GovenderK.K., A density functional theory-and atoms in molecules-based study of NINTA and NINTPA complexes toward physical properties controlling their stability. A new method of computing a formation constant, Inorg Chem49 (2010), 6931–6941.
19.
BuhlM.SieffertN.ChaumontA. et al., Water versus acetonitrile coordination to uranyl, density functional study of cooperative polarization effects in solution, Inorg Chem50 (2011), 299–308.
20.
JiC.L.LiJ.LuoY.J. et al., Solvation effect on conventional explosives, Chinese Journal of Energetic Materials21(5) (2013), 616–623.
21.
EckertF., Fast solvent screening via quantum chemistry: COSMO-RS approach, AIChE J48 (2002), 369–385.
22.
ChenX.N.BaoX.G.ZhaoJ.C. et al., Experimental and computational study of the formation mechanism of the diammoniate of diborane: The role of dhydrogen bonds, J Am Chem Soc133 (2011), 14172–14175.
23.
WuJ.Y.LiuJ.Y.LiZ.S. et al., Theoretical study and rate constant calculation forthe F+CHFO reaction, Chemical Physics Letters369 (2003), 504–512.
24.
YangL.LiuJ.Y. and LiZ.S., Theoretical studies of the reaction of hydroxyl radical with methyl acetate, J Phys Chem112(28) (2008), 6364–6372.
25.
YuY.X.LiS.M.XuZ.F. et al., An ab initio study on the reaction NH+2CH→4 NH+3CH3, Chemical Physics Letters296 (1998), 131–136.
