Dalton Transactions, ( ISI ), Year (2019-1)

Title : ( The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions )

Authors: elham torabi farkhani , Mehrdad Pourayoubi , Mohammad Izadyar , Pavel V. Andreev , Ekaterina S. Shchegravina ,

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Abstract

The study of one-dimensional coordination polymers {Hg2Cl4L1}n (1), {HgBr2L1}n (2) and {Hg2Cl4L2}n (3) (L1 = (S)P(OC2H5)2NHC6H4NHP(S)(OC2H5)2 and L2 = (S)P(OC2H5)2NC4H8NP(S)(OC2H5)2) is the first such structural study of Hg(II) coordination polymers with (O)2(N)PS-based ligands. The mercury atoms adopt a distorted trigonal pyramidal environment, Hg(Cl)3(S) for 1 and 3 and Hg(Br)2(S)2 for 2, and the difference observed in the stoichiometry of mercury halide to the thiophosphoramide ligand in 1 and 3 with respect to the one in 2 is a result of the formation of the Hg2Cl2 ring, however, the molar ratio 2:1 of HgX2 (X = Cl and Br) to ligand was used for the preparation of all three complexes. The strengths of mercury-sulfur and mercury-halide covalent bonds are evaluated by theoretical calculations (QTAIM and NBO) which show their principally electrostatic nature with a partial covalent contribution. The energies of interactions building supramolecular assemblies and intramolecular interactions, i.e. NH⋯Cl, NH⋯Br, CH⋯Cl, CH⋯Br, CH⋯O, CH⋯S and CH⋯π, are theoretically evaluated. The characteristic structural features arising from the aromatic/aliphatic linkers in the ligands and chloride/bromide attached to mercury are investigated by Hirshfeld surface analysis and fingerprint plots.

Keywords

, X-ray crystallography, 1D-coordination polymer, Hg complex, CSD, thiophosphoramide
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@article{paperid:1077139,
author = {Torabi Farkhani, Elham and Pourayoubi, Mehrdad and Izadyar, Mohammad and Pavel V. Andreev and Ekaterina S. Shchegravina},
title = {The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions},
journal = {Dalton Transactions},
year = {2019},
month = {January},
issn = {1477-9226},
keywords = {X-ray crystallography; 1D-coordination polymer; Hg complex; CSD; thiophosphoramide},
}

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%0 Journal Article
%T The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions
%A Torabi Farkhani, Elham
%A Pourayoubi, Mehrdad
%A Izadyar, Mohammad
%A Pavel V. Andreev
%A Ekaterina S. Shchegravina
%J Dalton Transactions
%@ 1477-9226
%D 2019

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