Open AccessEffect of Nitro-Iodyl Group Replacement on TNT - A DFT Treatment
Author(s) -
Lemi Türker
Publication year - 2022
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.8122.5367
Subject(s) - nitro , toluene , moiety , density functional theory , chemistry , yield (engineering) , basis set , quantum yield , computational chemistry , group (periodic table) , stereochemistry , organic chemistry , materials science , physics , quantum mechanics , alkyl , metallurgy , fluorescence
The present density functional treatment (B3LYP/6-311++G(d,p)) within the restrictions of the theory and the basis set employed, considers perturbational effects at the molecular level by the replacement of one of the nitro groups of 2,4,6-trinitro toluene (TNT) with iodyl moiety. The process yield two iodyl isomers which are stable electronically and structurally. Various quantum chemical, IR and UV-VIS spectral properties are investigated and compared with the respective values of TNT. The nitro-iodyl group replacement causes narrowing of the interfrontier molecular orbital gap and increases the impact sensitivity of the systems considered.