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2010•Journal of Southwest University of Science and TechnologyRequires access

Calculations of Standard Heat of Formation and Detonation Parameters of 1,1,3,3-Tetranitrocyclobutane

Shijin Chu

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Abstract

Based on the density function theory,together with isodesmic reaction,B3LYP/6-31 G was employed to calculate the standard heat of formation of the new compound 1,1,3,3-Tetranitrocyclobutane(TNCB).The detonation parameters in terms of Kamlet equations were also calculated.It indicates that TNCB may be a candidate high explosive because of its high detonation velocity,detonation heat and detonation pressure.

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What this paper is about

Based on the density function theory,together with isodesmic reaction,B3LYP/6-31 G was employed to calculate the standard heat of formation of the new compound 1,1,3,3-Tetranitrocyclobutane(TNCB).The detonation parameters in terms of Kamlet equations were also calculated.It indicates that TNCB may be a candidate high explosive because of its high detonation velocity,detonation heat and detonation pressure.

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Available abstract

Based on the density function theory,together with isodesmic reaction,B3LYP/6-31 G was employed to calculate the standard heat of formation of the new compound 1,1,3,3-Tetranitrocyclobutane(TNCB).The detonation parameters in terms of Kamlet equations were also calculated.It indicates that TNCB may be a candidate high explosive because of its high detonation velocity,detonation heat and detonation pressure.

Key concepts: Detonation, Isodesmic reaction, Explosive material, Standard enthalpy of formation, Detonation velocity, Thermodynamics, Chemistry, Density functional theory

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