Open AccessDicyanofuroxan and Its Charged Forms - A DFT Study
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.7222.127142
Subject(s) - ring (chemistry) , explosive material , density functional theory , computational chemistry , quantum chemical , focus (optics) , chemistry , state (computer science) , chemical physics , atomic physics , materials science , physics , molecule , mathematics , organic chemistry , algorithm , optics
Dicyanofuroxan is a new and interesting high explosive that can be used instead of some classical explosives. The present density functional treatment considers dicyanofuroxan and its ring opened dinitroso isomer. The treatment has been based on density functional theory at the level of UB3LYP/6-311++G(d,p). Within the constraints of the theory and the basis set employed the results indicated that the ring form of dicyanofuroxan is electronically more stable and thermodynamically more favored compared to its ring-opened dinitroso isomer. Transition state geometry and energy have been obtained for the ring opening reaction of dicyanofuroxan. Furthermore its charged forms are the focus of interest. Its monoanionic and dicationic forms decompose but mono cation form undergoes some bond elongations tending to decompose. Additionally some quantum chemical properties are presented and discussed.