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 ...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.展开更多
文摘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.
