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ISRN Organic Chemistry
Volume 2011 (2011), Article ID 920753, 5 pages
http://dx.doi.org/10.5402/2011/920753
Research Article

Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands

School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

Received 29 January 2011; Accepted 21 March 2011

Academic Editors: A. Barbero, G. Giambastiani, and C. Thomas

Copyright © 2011 Bo Tang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Density functional computations were performed on two tetracoordinated Ni(II) complexes as high nitrogen content energetic materials (1: dinickel bishydrazine ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazole and 2: dinickel tetraazide ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazolate). The geometrical structures, relative stabilities and sensitivities, and thermodynamic properties of the complexes were investigated. The energy gaps of frontier molecular orbital (HOMO and LUMO) and vibrational spectroscopies were also examined. There are minor Jahn-Teller distortions in both complexes 1 and 2, with two long Ni–N bond lengths and two short ones. The enthalpies of combustion for both complexes are over 3600 kJ/mol. The N–N bond lengths in the moieties of hydrazine and azide ligands increase in the coordination process compared to those of the isolated molecules.