Studies on Mn (II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes of 1-phenyl-1H-tetrazole-5-thiol: Syntheses, Spectral, Structural and DFT analysis

R.K. Dani, S.K. Kushawaha, P.Bharati, B. Maiti, M.K. Bharty*

Department of Chemistry, Faculty of Science, Banaras Hindu University, Varanasi-221005, U.P. India

Email: pbharti37@gmail.com

Abstract:

The synthesis and structural properties of the complexes [Mn(ptt)2(en)2] (1), [Cu(ptt) (2), [Zn(ptt)2(en)] (3) [Cd2(ptt)4(bpy)2] (4) and [Hg(ptt)(en)2] (5) obtained from 2(en)2] 1-phenyl-1H-tetrazole-5-thiol (Hptt) have been described.

All the complexes have been characterized  by  elemental  analyses,  IR,  NMR, UV-Vis., electronic and single crystal X-ray data. The ligand is covalently bonded through deprotonated tetrazole ring nitrogen in complexes 1, 2 and 3 but in complex 4 and 5 bonded through thiolato sulphur. The complexes 1-5 crystallize in triclinic and monoclinic system with space group P21/c, P1, P1, P1 and P21/c, respectively. Molecular geometry from X-ray analyses, geometry optimization, charge distribution and bond analysis of complexes have been performed   using the density functional theory (DFT) with the B3LYP functional. All complexescontain extended hydrogen bonding providing supramolecular framework.

Keywords: Hptt, IR, NMR, UV-Vis etc.

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