![](/images/graphics-bg.png)
Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands
Joint Authors
Ju, Xue-Hai
Tang, Bo
Ye, Jia-Hai
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-04-27
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Tang, Bo& Ye, Jia-Hai& Ju, Xue-Hai. 2011. Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands. ISRN Organic Chemistry،Vol. 2011, no. 2011, pp.1-5.
https://search.emarefa.net/detail/BIM-508253
Modern Language Association (MLA)
Tang, Bo…[et al.]. Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands. ISRN Organic Chemistry No. 2011 (2011), pp.1-5.
https://search.emarefa.net/detail/BIM-508253
American Medical Association (AMA)
Tang, Bo& Ye, Jia-Hai& Ju, Xue-Hai. Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands. ISRN Organic Chemistry. 2011. Vol. 2011, no. 2011, pp.1-5.
https://search.emarefa.net/detail/BIM-508253
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-508253