Synthesis, spectral, X-ray single structure, DFT calculations and antimicrobial activities of (CoX2)-X-(II) (dmphen)] (X = Br and SCN-)

Al-Noaimi, M. and Amwadi, F. F. and Haddad, S. F. and Talib, W. H. and Jodeh, S. and Radi, S. and Ben Hadda, T. and Abdoh, M. and Naveen, S. and Lokanath, N. K. and Warad, I. (2015) Synthesis, spectral, X-ray single structure, DFT calculations and antimicrobial activities of (CoX2)-X-(II) (dmphen)] (X = Br and SCN-). JOURNAL OF MOLECULAR STRUCTURE, 1086. pp. 153-160. ISSN 1872-8014

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Official URL: https://doi.org/10.1016/j.molstruc.2014.12.071

Abstract

Two tetrahedral mononuclear complexes with a general formula CoX2(dmphen)](1-2) (where dmphen is 2,9-dimethyl-1,10-phenanthroline and 1 (X = Br), 2 (X = NCS)) have been synthesized. These complexes are characterized by elemental analysis, IR, UV-visible, TG/DTA and by X-ray diffraction. The calculated electrostatic potential surface of 2 has shown that the electrostatic potential values around sulfur atom is anistropically distributed; the potential values along C-S bond is less negative than the corresponding values in the pi-region of S atom. This agrees with the observed geometrical arrangement of C-H center dot center dot center dot S-C hydrogen bonding interactions, the avg. of H center dot center dot center dot S-C angle is 81 degrees. Antimicrobial properties of cobalt(II) complexes was also assessed. Cobalt complexes exhibited significant antibacterial activity against different gram negative and positive human pathogens. The absorption spectrum of these complexes in acetone was modeled by time-dependent density functional theory (TD-DFF). (C) 2014 Elsevier B.V. All rights reserved.

Item Type: Article
Subjects: D Physical Science > Physics
Divisions: Department of > Institution of Excellence
Department of > Physics
Depositing User: Shrirekha N
Date Deposited: 11 Jun 2019 09:34
Last Modified: 11 Jun 2019 09:34
URI: http://eprints.uni-mysore.ac.in/id/eprint/2745

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