Affiliation:
1. Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China
Abstract
The cyano (–CN), isocyano (–NC), nitramine (–NNO2), and nitrate (–ONO2) derivatives of HNS has been studied in this work at the B3LYP/6-31G* level of density functional theory. Their IR spectra were predicted and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic functions were evaluated. It is found that the thermodynamic functions linearly increase with the number of – CN , – NC , – NNO2, and – ONO2groups, as well as the temperature. The contribution of various substitutents to the thermodynamic functions has the order of – ONO2> –NNO2> –NC > –CN . Detonation properties were evaluated using the modified Kamlet–Jacobs equations based on the calculated densities and heats of formation. Compared with the commonly used explosives (RDX and HMX), 3,3′,5-trinitramine-2,2′,4,4′,6,6′-Hexanitrostilbene, 3,3′,5,5′-tetranitramine-2,2′, 4,4′,6,6′-Hexanitrostilbene, 3,3′,5-trinitrate-2,2′,4,4′,6,6′-Hexanitrostilbene, and 3,3′,5,5′-tetranitrate-2,2′, 4,4′,6,6′-Hexanitrostilbene have better detonation performance and may be potential candidates of high energy density compounds.
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
1 articles.
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1. Hexanitrostilbene (HNS);Emerging Energetic Materials: Synthesis, Physicochemical, and Detonation Properties;2018