Molecular models of monometallic-phenazine sandwich complexes M (phz) 2 (m-ti, Cr, Fe and Ni ; Phz-C12H8N2) : A DFT investigation.
Joint Authors
Source
Journal of New Technology and Materials
Issue
Vol. 8, Issue 2 (30 Dec. 2018), pp.44-54, 11 p.
Publisher
Larbi Ben M'hidi Oum el-Bouaghi University
Publication Date
2018-12-30
Country of Publication
Algeria
No. of Pages
11
Main Subjects
Information Technology and Computer Science
Abstract EN
This work deals with the calculations of the energy stability of mononuclear sandwiches compounds of transition elements based on a density functional theory DFT.
In this paper, the structure and electronic properties of a series of organometallic compounds M(C12H8N2)2 (M= Ti, Cr, Fe and Ni) have been systematically studied by using a functional BP86 based on the density functional theory.
Calculations indicate that the phenazine ligand can bind to the metals involving its C6 or C4N2 rings through h6, h4,h3 and h2 coordination modes for [M(phz)2] complexes.
The calculated spin contamination
The energy decomposition analysis was used to characterize the geometry distortion and the steric interaction (electrostatic and Pauli) and orbital interaction in the total bonding energy.
The results showed that the interactions in the studied compounds are governed by covalent character than ionic.
American Psychological Association (APA)
Marzuqa, M.& Zouchoune, B.. 2018. Molecular models of monometallic-phenazine sandwich complexes M (phz) 2 (m-ti, Cr, Fe and Ni ; Phz-C12H8N2) : A DFT investigation.. Journal of New Technology and Materials،Vol. 8, no. 2, pp.44-54.
https://search.emarefa.net/detail/BIM-874080
Modern Language Association (MLA)
Marzuqa, M.& Zouchoune, B.. Molecular models of monometallic-phenazine sandwich complexes M (phz) 2 (m-ti, Cr, Fe and Ni ; Phz-C12H8N2) : A DFT investigation.. Journal of New Technology and Materials Vol. 8, no. 2 (2018), pp.44-54.
https://search.emarefa.net/detail/BIM-874080
American Medical Association (AMA)
Marzuqa, M.& Zouchoune, B.. Molecular models of monometallic-phenazine sandwich complexes M (phz) 2 (m-ti, Cr, Fe and Ni ; Phz-C12H8N2) : A DFT investigation.. Journal of New Technology and Materials. 2018. Vol. 8, no. 2, pp.44-54.
https://search.emarefa.net/detail/BIM-874080
Data Type
Journal Articles
Language
English
Notes
Includes appendices : p. 50-54
Record ID
BIM-874080