Open AccessEffect of Selenium on TNAZ Molecule - A DFT Treatment
Author(s) -
Lemi Türker
Publication year - 2021
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.6121.119135
Subject(s) - singlet state , selenium , materials science , molecule , elongation , atom (system on chip) , explosive material , composite number , unpaired electron , density functional theory , nitro , composite material , chemistry , ultimate tensile strength , computational chemistry , atomic physics , organic chemistry , metallurgy , physics , alkyl , computer science , embedded system , excited state
The present treatment deals with an unusual composite of TNAZ that is TNAZ+ nSe(n:1,2) within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). TNAZ is an insensitive high explosive material. Since, selenium atom in its ground state has two unpaired electrons, the composites are considered in their singlet, triplet and quintet states. Selenium and TNAZ interact at different extents and the systems are electronically stable but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the geminally substituted nitro groups. Modeling studies indicate that the N-O bond elongation in the composite mentioned occurs only if azetidine ring is present with or without the nitramine bond. For the composites various structural, electronic and quantum chemical data have been harvested and discussed.