Author： Turker Lemi
Publisher： Taylor & Francis Ltd
ISSN： 0737-0652
Source： Journal of Energetic Materials, Vol.29, Iss.2, 2011-04, pp. : 127-149
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
The present study concentrates on the isomerization process of 4,6-dinitrobenzofuroxan and the monoionic forms of its bicyclic isomers. The ionic forms shed some light on the stability of those isomers in an ionizing electric field or static charging. To achieve the goals of the study, certain density functional theory (DFT) calculations have been carried out at the restricted and unrestricted levels of B3LYP using 6-31G(d) and 6-311 + G(d,p) basis sets. The stabilities and some other quantum chemical properties of the isomers and the ionic forms were obtained. It was found that upon charging, the bicyclic isomers undergo ring opening of the five-membered ring to yield stable structures.
Related content
Access to resources
Recommend
By MEHILAL SIKDER N. CHOUGULE S. SIKDER A. GANDHE B.
Journal of Energetic Materials, Vol. 22, Iss. 3, 2004-07 ,pp. :
Reaction path hamiltonian study of the isomerization of the methoxy radical
By Colwell S.M.
Molecular Physics, Vol. 51, Iss. 5, 1984-04 ,pp. :
STRUCTURAL STUDY OF THE CIS-TO-TRANS THERMAL ISOMERIZATION IN POLYACETYLENE
Le Journal de Physique Colloques, Vol. 44, Iss. C3, 1983-06 ,pp. :
A DFT/TDDFT study of Group 4A metal porphyrins
By Liao Meng-sheng Scheiner Steve
Molecular Physics, Vol. 101, Iss. 9, 2003-01 ,pp. :