Some Isomers of TNABN - A DFT Treatment
Abstract
TNABN is a nitrourea derivative. Isomers presently considered comprise both the configurational and constitutional forms of TNABN (K56, C5H6N8O9). Density functional theory (DFT) has been employed at the level of RB3LYP/6-31++G(D,P). Within the restrictions of the level of calculations, the work has revealed that all the isomers considered are electronically stable and follow the stability order of Cis > Cis-iso > Trans > Trans-iso. Various physicochemical and quantum chemical properties of the isomers were obtained and discussed. The HOMO-LUMO energy separation falls in to the order of Cis-iso < Cis < Trans-iso < Trans. Thus, Cis-iso isomer should be more susceptible to impact stimulus because there exists a reverse correlation between the impact sensitivity and HOMO-LUMO energy separation value.
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