Journal of Molecular Structure, ( ISI ), Volume (1080), Year (2015-1) , Pages (30-36)

Title : ( Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of p–p interactions and hexameric water clusters )

Authors: Masoud Mirzaei Shahrabi , Hossein Eshtiagh Hosseini , zahra karrabi , Behrouz Notash , Antonio Bauzá , Antonio Frontera ,

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One-dimensional coordination polymer, i.e., {(Hampy)[Cu(chel)(H2O)],2H2O}n (1, ampy = 2-amino-6- methylpyridine, H3chel = chelidamic acid), has been synthesized and characterized by elemental analysis, IR spectroscopy, solution studies and X-ray single-crystal diffraction. In the monomeric unit of compound 1 the metal center exhibits a distorted square–pyramidal coordination sphere. The Cu(II) ion is coordinated to chelidamic acid and water. These monomers are interlinked generating a 1D polymer by means of the para hydroxyl group of the ligand. Protonated 2-amino-6-methylpyridine rings act as counter cations. The crystal lattice is aggregated through intermolecular interactions, such as electrostatic attraction, N–H. ..O, O–H...O and C–H...O hydrogen bonding and aromatic p stacking interactions. Hydrogen bond interactions between the water molecules led to formation of six-membered rings with chair conformation. These assemblies are described and analyzed by means of density functional theory (DFT) calculations since they play an important role in the construction of three-dimensional supramolecular frameworks.

Keywords

, DFT, Chelidamic acid, 2-Amino-6-methylpyridine, Coordination polymer, p–p interactions , Water
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@article{paperid:1043649,
author = {Mirzaei Shahrabi, Masoud and Eshtiagh Hosseini, Hossein and Karrabi, Zahra and Behrouz Notash and Antonio Bauzá and Antonio Frontera},
title = {Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of p–p interactions and hexameric water clusters},
journal = {Journal of Molecular Structure},
year = {2015},
volume = {1080},
month = {January},
issn = {0022-2860},
pages = {30--36},
numpages = {6},
keywords = {DFT; Chelidamic acid; 2-Amino-6-methylpyridine; Coordination polymer; p–p interactions ; Water clusters},
}

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%0 Journal Article
%T Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of p–p interactions and hexameric water clusters
%A Mirzaei Shahrabi, Masoud
%A Eshtiagh Hosseini, Hossein
%A Karrabi, Zahra
%A Behrouz Notash
%A Antonio Bauzá
%A Antonio Frontera
%J Journal of Molecular Structure
%@ 0022-2860
%D 2015

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