Theoretical studies on a series of nitroaliphatic energetic compounds

doi:10.1088/1674-1056/23/6/063103

Abstract Density functional theory calculations at the B3LYP/6-311G^** level are performed to study the geometric and electronic structures of a series of nitroaliphatic compounds. The heats of formation (HOF) are predicted through the designed isodesmic reactions. Thermal stabilities are evaluated via the homolytic bond dissociation energies (BDEs). Further, the correlation is developed between impact sensitivity h_50% and the ratio (BDE/E) of the weakest BDE to the total energy E containing zero point energy correction. In addition, the relative stability of the title compounds is evaluated based on the analysis of calculated Mulliken population and the energy gaps between the frontier orbitals. The calculated BDEs, HOFs, and energy gaps consistently indicate that compound 1,1,1,6,6,6-hexanitro-3-hexyne is the most unstable and the compound 3,3,4,4,-tetranitro-hexane is the most stable. These results provide basic information for the molecular design of novel high energetic density materials.

Keywords: density functional theory heats of formation bond dissociation energy isodesmic reaction

Received: 11 September 2013
Revised: 03 December 2013
Accepted manuscript online:

PACS:	31.15.E-
	82.60.Cx	(Enthalpies of combustion, reaction, and formation)
	33.15.Fm	(Bond strengths, dissociation energies)
	82.20.-w	(Chemical kinetics and dynamics)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304022 and11347010), the Research Foundation of Education Bureau of Hubei Province, China (Grant Nos. Q20131208, T201204, and XD2014069), the Foundation of Yangtze University for Outstanding Young Teachers, China (Grant Nos. cyq201321 and cyq201322), and the Project for Basic Subjects (Grant No. 2013cjp10).

Corresponding Authors: Zhao Jun
E-mail: zhaojun@yangtzeu.edu.cn

Cite this article:

Zeng Hui (曾晖), Zhao Jun (赵俊) Theoretical studies on a series of nitroaliphatic energetic compounds 2014 Chin. Phys. B 23 063103

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