CrystEngComm, ( ISI ), Volume (15), No (15), Year (2013-1) , Pages (1404-1413)

Title : ( Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies )

Authors: Masoud Mirzaei Shahrabi , Hossein Eshtiagh Hosseini , majid mohammadi , M. Chahkandi , A. Frontera , azam hassanpoor ,

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To investigate the effect of counterions on crystalline networks, we have designed and synthesized a series of HgII complexes, [Hg(8-aq)Cl2] (1), [Hg(8-aq)Br2] (2) and [Hg5(8-aq)2I10]n (3), via a reaction between 8-aminoquinoline (8-aq) with HgX2 (X = Cl, Br, I). They have been characterized by elemental analyses, IR, 1H- and 13C-NMR spectroscopy and two of the compounds (X = Br and I) have been structurally determined by single crystal X-ray diffraction analysis. These studies revealed that compound 2 is mononuclear with the metal centre exhibiting a distorted tetragonal geometry while compound 3 is a one-dimensional coordination polymer where the bridging iodide ligands and the metal centres exhibit distorted tetragonal and octahedral geometries. The non-covalent interactions responsible for the crystalline network of 2 and 3 have been studied using theoretical methods by means of dispersion-corrected density functional theory (DFT-D) calculations. The binding energies associated with the different non-covalent interactions indicate hydrogen bonds, stacking and X...X interactions govern the network formation of complexes 2 and 3.

Keywords

, HgII complexes; 8, aminoquinoline; DFT, D calculations; binding energies; X...X
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@article{paperid:1032068,
author = {Mirzaei Shahrabi, Masoud and Eshtiagh Hosseini, Hossein and Mohammadi, Majid and M. Chahkandi and A. Frontera and Hassanpoor, Azam},
title = {Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies},
journal = {CrystEngComm},
year = {2013},
volume = {15},
number = {15},
month = {January},
issn = {1466-8033},
pages = {1404--1413},
numpages = {9},
keywords = {HgII complexes; 8-aminoquinoline; DFT-D calculations; binding energies; X...X interactions},
}

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%0 Journal Article
%T Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies
%A Mirzaei Shahrabi, Masoud
%A Eshtiagh Hosseini, Hossein
%A Mohammadi, Majid
%A M. Chahkandi
%A A. Frontera
%A Hassanpoor, Azam
%J CrystEngComm
%@ 1466-8033
%D 2013

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