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Ghodrat Mahmoudi

Ghodrat Mahmoudi

Academic rank: Associate Professor
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Education: PhD.
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Research

Title
Novel Pb(II) Complexes: X-Ray Structures, Hirshfeld Surface Analysis and DFT Calculations
Type
JournalPaper
Keywords
Pb(II) complexes; noncovalent interactions; hirshfeld surface analysis; DFT calculations
Year
2020
Journal Crystals
DOI
Researchers Ghodrat Mahmoudi ، Saikat Kumar Seth ، Antonio Bauzá ، Fedor I. Zubkov ، Antonio Frontera

Abstract

Herein we report the synthesis and detailed structural characterization of two new centrosymmetric dinuclear coordination compounds of Pb(II) [Pb2L2(NCS)4] (1) and [Pb2L2(NO3)4]∙2MeOH (2), using the organic ligand 1,2-diphenyl-1,2-bis((methyl(pyridin-2-yl)methylene)hydrazono)ethane (L). In both complexes, each subunit [PbLX2 (X = NO3 or NCS)] adopts a quasi-aromatic Möbius metal chelate structure. Each ligand L is coordinated in a tetradentate coordination mode to Pb(II), yielding the 12π electron chelate ring via two pyridyl-imine units. In compound (1), the coordination sphere is completed by one disordered N,S-coordinated thiocyanate anion and two μ1,1-bridging N-coordinated thiocyanate anions. In compound (2), the coordination sphere of Pb(II) is completed by two monodentate and two bidentate nitrato ligands (two of them acting as bridging ligands). Crystal packing of both compounds is stabilized by intermolecular hydrogen bonds, intra- and intermolecular C–H∙∙∙p interactions. The Hirshfeld molecular surfaces of (1) and (2) demonstrate that their packing is dominated by C–H∙∙∙O/N/S interactions as well as by far less favored H∙∙∙H contacts.