Open AccessSome Diazodinitrophenol Isomers - 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.6221.137154
Subject(s) - bicyclic molecule , aromaticity , ring (chemistry) , azide , diazo , chemistry , computational chemistry , quantum chemical , density functional theory , medicinal chemistry , organic chemistry , molecule
The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p). One of the isomers in the series is known as DDNP which is a primary explosive material. Presently various dinitro substituted benzoxadiazol (bicyclic) and 2-diazo-1-oxide (azide) isomers analogous to DDNP have been focus of investigation. In all the cases the azide isomers have been found to be more stable electronically than the bicyclic counterparts. Various properties of them including quantum chemical ones are harvested, compared and discussed. Also NICS(0) values are obtained for the ring(s) and the local aromaticity values are discussed.