Interaction of 1,3,3-Trinitroazetidine(TNAZ)and Zinc——A DFT Treatise  

作　　者：Lemi Türker 

机构地区：[1]Middle East Technical University,Department of Chemistryüniversiteler,Eskisehir Yolu No.1,06800 ankaya/Ankara,Turkey

出　　处：《火炸药学报》2020年第5期477-483,I0001,共8页Chinese Journal of Explosives & Propellants

摘　　要：In order to investigate whether zinc atom is compatible with 1, 3, 3-trinitroazetidine(TNAZ) structure, TNAZ+Zn and 2 TNAZ+Zn composite systems have been considered within the constraints of density functional theory at the level of B3 LYP/6-31++G(d,p) and ωB97 X-D/6-31++G(D,P). In the case of TNAZ+Zn composite the both level of calculations resulted that one of the C-NO2 bonds of TNAZ undergoes bond cleavage. However, as the zinc content decreases by increasing the TNAZ content, C-NO2 bond elongation considerably decreases, although it is still longer than the similar bonds in 2 TNAZ+Zn composite in which zinc, by weight, is 7.14%. In all the cases the zinc atom acquires positive charge. The results indicate that the interfrontier molecular orbital energy gaps(HOMO-LUMO energy difference) of the composites decrease as the zinc content decreases.

关 键 词：quantum chemistry 1 3 3-trinitroazetidine TNAZ EXPLOSIVE ZINC DFT 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]