Interaction of TATB with Cu and Cu^(+1). A DFT study

作     者：Lemi Türker 

作者机构：Middle East Technical UniversityDepartment of Chemistry 

出 版 物：《Defence Technology（防务技术）》 (Defence Technology)

年 卷 期：2019年第15卷第1期

页      面：27-37页

核心收录：

学科分类：08[工学] 0826[工学-兵器科学与技术] 

主　　题：Triaminitrinitrobenzene TATB Tautomerism Copper DFT Pull-push 

摘      要：Symmetric triaminotrinitrobenzene known as TATB decomposes in contact with some heavy metals,such as copper. Presently, TATB and some of its important tautomers are subjected to B3LYP/6-31G(d,p) level of treatment. Some molecular orbital energies have been obtained and compared. Then. interaction of these species with Cu and Cu^+ are investigated. Although TATB has been found to be affected little by either Cu or Cu^+, undergoing only some bond length changes and/or distortions, the resonance-assisted tautomers having one to three aci groups decompose by the influence of Cu atom. In each case, only one N-OH bond rupture occurs.