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Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers
Author(s) -
Qiu Ling,
Xiao He Ming,
Ju Xue Hai,
Gong Xue Dong
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20674
Subject(s) - conformational isomerism , chemistry , density functional theory , computational chemistry , detonation , standard enthalpy of formation , infrared , quantum chemical , infrared spectroscopy , thermodynamics , molecule , organic chemistry , physics , explosive material , optics
Density Functional Theory (DFT) was employed to study the geometries, electronic structures, infrared vibrational spectra, and thermodynamic properties of seven isomeric cyclic nitramines of C 6 H 10 N 8 O 8 (i.e., TNAD and its six isomers) at the B3LYP/6‐31G* level of theory. The experimental results available for TNAD were used to determine the reliability of the DFT method for generating structural and IR spectroscopic values for these molecular systems. The relative stabilities of the conformers were evaluated from the energy differences of the structures. Detonation properties of various conformers were evaluated using the Kamlet‐Jacobs equations, and it was found that all the calculated results are comparable to the available experimental data. In addition, the calculated results demonstrate that all title compounds can be used as excellent propellant ingredients. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005