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Isomerization of DADNBF – A DFT Treatment
Author(s) -
Türker Lemi
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400055
Subject(s) - isomerization , density functional theory , explosive material , ring (chemistry) , computational chemistry , closure (psychology) , quantum chemical , chemistry , core (optical fiber) , materials science , molecule , organic chemistry , catalysis , economics , market economy , composite material
This study concentrates on the isomerization process of the explosive material 5,7‐diamino‐4,6‐dinitrobenzofuroxan (CL‐14). It has a benzofuroxan core, which is capable of isomerization via ring opening and closure reactions. To investigate the course of this process, some mechanisms are proposed and certain density functional calculations were carried out at the restricted levels of B3LYP using 6‐31G(d) and 6‐31G(d,p) basis sets. The stabilities and some other quantum chemical properties of the isomers were obtained. Additionally, the calculated IR and UV/Vis spectra of the structures are presented.