Theoretical investigation on the reactivity and photophysical properties of cobalt(II) and manganese(II) complexes constructed using Schiff base ligands based on ALIE and TDDFT calculations

Kollur, Shiva Prasad and RP, Renjith and Armakovic, Steven and Armakovic, Sanja (2017) Theoretical investigation on the reactivity and photophysical properties of cobalt(II) and manganese(II) complexes constructed using Schiff base ligands based on ALIE and TDDFT calculations. Polyhedron, 129. pp. 141-148. ISSN 0277-5387

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Abstract

Herein, we describe the synthesis of two novel Schiff base ligands, 2-[(3-bromo-5-hydroxybenzylidene)-amino]-6-methylpyrimidin-4-ol (1) and 3-bromo-5-[(5-methylthiazol-2-ylimino)methyl]phenol (2), and their Co(II) and Mn(II) complexes (4–6). The molecular structures of the obtained compounds were confirmed using physical and analytical characterization techniques. The global stability properties of the ligands and their coordination complexes have been assessed by analyzing their frontier molecular orbitals, while their reactivity properties have been assessed by calculating average local ionization energies (ALIE). In addition, TDDFT calculations have been performed in order to theoretically obtain the UV–Vis spectra of the title compounds.

Item Type: Article
Uncontrolled Keywords: Schiff baseMetal complexesAnalytical techniquesALIETDDFT calculations
Subjects: Departments at MU > Manipal Centre for Natural Sciences
Depositing User: MCNS Editor
Date Deposited: 22 Aug 2017 05:32
Last Modified: 24 Aug 2017 06:51
URI: http://eprints.manipal.edu/id/eprint/149569

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