Muzzaffar A. Bhat

1-(3-Chlorophenyl)-4-(3-phenylseleno propyl) piperazine (L); Synthesis, spectroscopic characterization, DFT studies, antimicrobial evaluation and its reactivity towards group 12 metal chlorides

Abstract C6H5Se−Na+ (generated in situ by NaBH4 reduction of (C6H5Se)2) on reaction with ClC3H6C4H8N2ClC6H5 under N2 atmosphere results in C6H5SeC3H6C4H8N2ClC6H5 (L) as a cream-colored solid. Its 1:1 metal complexes having the general formula [MLX2], where M = Zn, Cd, Hg, and X = Cl, have been prepared. Ligand L and its complexes 1–3 are characterized on the basis of physico-chemical and spectral (FT-IR, ESI Mass, 1H, 13C, DEPT 135° 13C {1H}, and 77Se{1H} NMR) studies. IR spectroscopy revealed that L is coordinated solely through selenium and nitrogen to zinc, cadmium, and mercury ions forming a six-membered chelate ring around M(II) ions. Elemental analysis measurements along with 1H, 13C, DEPT 135° 13C {1H}, and ESI-mass data also confirm the bidentate coordination mode of the ligand. Moreover, the coordination from selenium atom is also supported by the downfield shift of signal in 77Se{1H} NMR spectroscopy. Using DFT-based optimization of structures, the HOMO-LUMO energy gaps and molecular electrostatic potential surface of ligand L and complexes 1–3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. Ligand L and complexes 1–3 display significant antibacterial and antifungal activity. Graphical Abstract

Poly[μ2-aqua-aqua­[μ3-N-butyl-N-(2-hy­droxy­ethyl)di­thio­carbamato-κ3O,O′:S]sodium]

The title molecule with empirical formula, [Na(μ3-C6H14ONCS2)(μ2-H2O)(H2O)], contains a triply bridging N-butyl-N-(2-hydroxyethyl)dithiocarbamate anion and forms a two-dimensional polymer.

CCDC 1507858: Experimental Crystal Structure Determination

Related Article: Muzzaffar Ahmad Bhat, Shabir H. Lone, Joseph Agim, Raymond J. Butcher, Sanjay K. Srivastava|2019|J.Mol.Struct.|1176|117|doi:10.1016/j.molstruc.2018.08.062