RSC Advances, ( ISI ), Volume (5), No (5), Year (2015-8) , Pages (72923-72936)

Title : ( Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism )

Authors: Masoud Mirzaei Shahrabi , Hossein Eshtiagh Hosseini , mojtaba shamsipur , mahdi saeedi , Mehdi Ardalani , Antonio Bauza , Joel T Mague , Antonio Frontera , Morteza Habibi ,

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(H4a-dmpy)[Cr(Hcda)2]∙4H2O (1), (H2a-4,6-dmpym)[Cr(Hcda)2]∙3H2O2a-4,6-dmpym (2) and [M(Hcda)(H2O)3]∙H2O (3) and (4) (M = CoII and NiII, respectively), and (H2a-4mpy)2[FeCl3(Hcda)].3H2O (5); (H3cda = 4-hydroxypyridine-2,6-dicarboxylate or chelidamic acid; 4a-dmpy = 4-aminodimethylpyridine; 2a-4,6-dmpym= 2-amino-4,6-dimethylpyrimidine; 2a-2mpy = 2-amino-4-methylpyridine) are five new coordination compounds obtained through the same proton transfer mechanism. The chemical formulas and structures for compounds 1, 2 and 5 are determined by means of single crystal X-ray diffraction, elemental analysis and IR spectroscopy. Single crystal X-ray diffraction was used to characterize compounds 3 and 4. From these results, 1, 2 and 5 are ionic with the protonated amines as cations and chelidamic acid-complexed metals as anions. While 3 and 4, are neutral chelidamic acid complexes of CoII and NiII with the same 3D networks in the crystal. The geometries of all these complexes with Hcda are distorted octahedral around the metal center. Chelidamic acid, as a tridentate ligand, adopts its most common coordination mode through one oxygen atom of each carboxylate group and a nitrogen atom of its pyridine ring in all four complexes. Amongst various types of non-covalent interactions which result in the stabilized MOFs, hydrogen bonds, particularly, very strong polarization assisted hydrogen bonding (PAHB) as well as resonance assisted hydrogen bonding (RAHB), seem to be the most dominant ones. We have studied other unconventional interactions observed in the solid state of the complexes using high level DFT calculations. Solution studies were performed to fully characterize the new compounds.

Keywords

olarization assisted; resonance assisted; hydrogen bondig; DFT; Solution study; crystal engineering proton transfer
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@article{paperid:1049126,
author = {Mirzaei Shahrabi, Masoud and Eshtiagh Hosseini, Hossein and Mojtaba Shamsipur and Saeedi, Mahdi and Mehdi Ardalani and Antonio Bauza and Joel T Mague and Antonio Frontera and Morteza Habibi},
title = {Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism},
journal = {RSC Advances},
year = {2015},
volume = {5},
number = {5},
month = {August},
issn = {2046-2069},
pages = {72923--72936},
numpages = {13},
keywords = {olarization assisted; resonance assisted; hydrogen bondig; DFT; Solution study; crystal engineering proton transfer mechanism},
}

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%0 Journal Article
%T Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism
%A Mirzaei Shahrabi, Masoud
%A Eshtiagh Hosseini, Hossein
%A Mojtaba Shamsipur
%A Saeedi, Mahdi
%A Mehdi Ardalani
%A Antonio Bauza
%A Joel T Mague
%A Antonio Frontera
%A Morteza Habibi
%J RSC Advances
%@ 2046-2069
%D 2015

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