Molecular models of monometallic-phenazine sandwich complexes M(phz)2 (M=Ti, Cr, Fe and Ni; phz=C12H8N2): A DFT investigation
Journal Title: Journal of New technology and Materials - Year 2018, Vol 8, Issue 2
Abstract
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 <S2> is comparable to the expected value of 2.00. 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.
Authors and Affiliations
Meriem Merzoug, Bachir Zouchoune
Keywords
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