Synthesis, spectral, X-ray single structure, DFT calculations and antimicrobial activities of [Co(II)X2 (dmphen)] (X = Br and SCN−)

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Journal Title, Volume, Page: 
Journal of Molecular Structure Volume 1086, 15 April 2015, Pages 153–160
Year of Publication: 
2015
Authors: 
Mousa Al-Noaimia, , , Firas F. Awwadib, Salim F. Haddadb, Wamidh H. Talibc, Shehdeh Jodehd, Smaail Radie, Taibi Ben Haddae, Muneer Abdohf, S. Naveeng, N.K. Lokanathh, Ismail Waradd
Preferred Abstract (Original): 

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 π-region of S atom. This agrees with the observed geometrical arrangement of C–H⋯S–C hydrogen bonding interactions, theAVG. of H⋯S–C angle is 81°. 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-DFT).