RSC Advances, ( ISI ), Volume (9), No (44), Year (2019-8) , Pages (25382-25404)

Title : ( Effects of N-oxidation on the molecular and crystal structures and properties of isocinchomeronic acid, its metal complexes and their supramolecular architectures: experimental, CSD survey, solution and theoretical approaches )

Authors: SEYEDEHZAHRA HOSSEINIHASHEMI , Masoud Mirzaei Shahrabi , Ameneh Jafari , peyman hosseinpourtousi , محمد یوسفی , آنتونیو فرانترا , Mahmoud Lari Dashtbayaz , مجتبی شمسی پور , مهدی اردلانی ,

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Abstract

Nine coordination complexes and polymers (M/L/X) based on Co, Ni, Zn, Cu (M), pyridine-N-oxide-2,5-dicarboxylic acid (H2pydco) (L) and either isonicotinamide (Ina), piperazine (pipz), 2,2-bipyridine (bipy) or 1,10-phenanthroline (phen) (X) were synthesized and characterized by elemental analyses, infrared spectroscopy and single crystal X-ray diffraction. The resulting empirical formulae of the prepared complexes are [Co(H2O)6][Co(pydco)2(H2O)2]$2H2O (1), [M(pydco)(H2O)4]2 [M ¼ Co (2), Ni (3), Zn (4)], [Co(pydco)(bipy)(H2O)2]$4H2O (5), [Co(pydco)(phen)(H2O)2]$5.135(H2O)$0.18(EtOH) (6), [Cu(Hpydco)(bipy)Cl].2H2O (7), [Cu(Hpydco)(bipy)Cl]2$2H2O (8), and {[AgCu(H2O)2(phen)(pydco)]$NO3}n (9). With the exception of 9, which forms an extended structure via multiple coordination modes, all the complexes contain (H)pydco as a bidentate ligand coordinated to the metal ion via the N-oxide and the adjacent carboxylate group oxygen atom, creating a chelate ring. The metal centers exhibit either distorted octahedral (1–6) or square pyramidal (7–9) geometry. Our results demonstrate that, when acting cooperatively, non-covalent interactions such as X–H/O hydrogen bonds (X ¼ O, N, C), C–O/p and p/p stacking represent driving forces for the selection of different three-dimensional structures. Moreover, in compounds 2–4, 1D supramolecular chains are formed where O/p–hole interactions are established, which unexpectedly involve the non-coordinated carboxylate group. The noncovalent interaction (NCI) plot index analysis reveals the existence of the O/p– hole interactions that have been evaluated using DFT calculations. The Cremer and Pople ring puckering parameters are also investigated. The complexation reactions of these molecules with M were investigated by solution studies. The stoichiometry of the most abundant species in the solution was very close to the corresponding crystals. Finally, the effect of N-oxidation on the geometry of complexes has been also studied using the Cambridge Structural Database. It shows that complexes containing N-oxidized H2pydc are very rare.

Keywords

, crtstal engineering; pyridine-N-oxide-2, 5-dicarboxylic acid; solution; DFT.
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@article{paperid:1075419,
author = {HOSSEINIHASHEMI, SEYEDEHZAHRA and Mirzaei Shahrabi, Masoud and Jafari, Ameneh and Hosseinpourtousi, Peyman and محمد یوسفی and آنتونیو فرانترا and Lari Dashtbayaz, Mahmoud and مجتبی شمسی پور and مهدی اردلانی},
title = {Effects of N-oxidation on the molecular and crystal structures and properties of isocinchomeronic acid, its metal complexes and their supramolecular architectures: experimental, CSD survey, solution and theoretical approaches},
journal = {RSC Advances},
year = {2019},
volume = {9},
number = {44},
month = {August},
issn = {2046-2069},
pages = {25382--25404},
numpages = {22},
keywords = {crtstal engineering; pyridine-N-oxide-2;5-dicarboxylic acid; solution; DFT.},
}

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%0 Journal Article
%T Effects of N-oxidation on the molecular and crystal structures and properties of isocinchomeronic acid, its metal complexes and their supramolecular architectures: experimental, CSD survey, solution and theoretical approaches
%A HOSSEINIHASHEMI, SEYEDEHZAHRA
%A Mirzaei Shahrabi, Masoud
%A Jafari, Ameneh
%A Hosseinpourtousi, Peyman
%A محمد یوسفی
%A آنتونیو فرانترا
%A Lari Dashtbayaz, Mahmoud
%A مجتبی شمسی پور
%A مهدی اردلانی
%J RSC Advances
%@ 2046-2069
%D 2019

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