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Synthesis, structure and characterization of fac-$[Re(CO)_3]^+$ complexes derived from hydrazone Schiff bases: DFT– DDFT investigation on electronic structures

Basak, Sucharita and Chopra, Deepak and Rajak, Kajal Krishna (2008) Synthesis, structure and characterization of fac-$[Re(CO)_3]^+$ complexes derived from hydrazone Schiff bases: DFT– DDFT investigation on electronic structures. In: Journal of Organometallic Chemistry, 693 (16). pp. 2649-2656.

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Abstract

The syntheses, structural and spectroscopic characterization of the complexes of general formula $[ReL(CO)_3Cl]$ bearing bifunctional hydrazone Schiff base ligand L are presented in this paper. The structure of one of the complexes is determined by X-ray crystallography. The solid-state structure of the compound is involved in a secondary interaction in lattice forming a supramolecular array. The gas phase geometry optimization and electronic calculation have been performed using density functional theory without any symmetry constraints. On the basis of structural and theoretical studies, ligand in the complexes is considered to be in the keto, not in enol form. Experimental ground state IR and NMR data set agree with those calculated by DFT calculations. The electronic spectra of the complexes are calculated by time dependent density functional theory (TDDFT) using conductor like polarizable continuum model (CPCM). The computed vertical excitation energies in solution are in good agreement with experimental one showing that the metal-to-ligand charge transfer transitions in visible region dominate over ligand based ILCT transition. The TDDFT excited states calculation of the electronic spectra in solution provides evidence towards luminescence spectra.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Keywords: Schiff base;Re(I) complex;Intermolecular interaction;DFT and TDDFT.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 08 Aug 2008
Last Modified: 19 Sep 2010 04:48
URI: http://eprints.iisc.ernet.in/id/eprint/15468

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