A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4)]octane

A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4)]octane

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The B3LYP/6-31G (d) density functional theory (DFT) method was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. Heat of formation (HOF) and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. T...

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Bibliographic Details
Main Authors:	Guozheng Zhao, Ming Lu
Format:	Article
Language:	English
Published:	Sociedade Brasileira de Química 2013-01-01
Series:	Química Nova
Subjects:	density functional theory molecular mechanics TTTO
Online Access:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400005

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