Inorganica Chimica Acta, ( ISI ), Volume (438), Year (2015-10) , Pages (135-145)

Title : ( Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salt: Solid state and DFT insights )

Authors: Masoud Mirzaei Shahrabi , Hossein Eshtiagh Hosseini , maryam bazargan , mina shahbazi , farzaneh mehrzad , Joel T. Mague , Antonio Bauzá , Antonio Frontera ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

As part of ongoing studies of the effects of O-donor ligands based on pyridine-2,6-dicarboxylic acid N-oxide on the geometry, topology and dimensionality of their metal complexes, the salt (H9a-acr)2(pydco)·2H2O (1) and two new coordination complexes with formulas, {(H9a-acr)2[Cu(pydco)2(H2O)2]·4H2O} (2), and {(H9a-acr)2[Ni(pydco)2(H2O)2]·4H2O} (3) (where H2pydco = pyridine-2,6-dicarboxylic acid N-oxide and 9a-acr = 9-aminoacridine) have been synthesized by proton transfer from H2pydco to 9a-acr. The structures of 1–3 were characterized by elemental analysis, infrared spectroscopy and X-ray diffraction methods. Thermogravimetric analysis (TGA) was also carried out on compounds 1 and 2. All three compounds have similar crystal packing, features, namely alternating 2D cationic and anionic layers which are held together by an extensive network of hydrogen bonds and π-stacking interactions to create three-dimensional supramolecular architectures. Despite the different conditions of temperature and stoichiometric ratio in the synthesis of complexes 2 and 3, the products are isostructural and Cu2+ and Ni2+ have distorted octahedral geometry with two (pydco)2− ions coordinated as chelating bidentate ligands. In all three compounds, protonated 9-aminoacridiunium cations are arranged in an anti-parallel stacking mode. This behavior is described and analyzed via density functional theory (DFT) calculations, molecular electrostatic potential (MEP) tools and the NCI method.

Keywords

, Pyridine-2, 6-dicarboxylic acid N-oxideBinding energiesProton transferSolid stateDFTCrystal
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1049316,
author = {Mirzaei Shahrabi, Masoud and Eshtiagh Hosseini, Hossein and Bazargan, Maryam and Shahbazi, Mina and Mehrzad, Farzaneh and Joel T. Mague and Antonio Bauzá and Antonio Frontera},
title = {Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salt: Solid state and DFT insights},
journal = {Inorganica Chimica Acta},
year = {2015},
volume = {438},
month = {October},
issn = {0020-1693},
pages = {135--145},
numpages = {10},
keywords = {Pyridine-2;6-dicarboxylic acid N-oxideBinding energiesProton transferSolid stateDFTCrystal engineering},
}

[Download]

%0 Journal Article
%T Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salt: Solid state and DFT insights
%A Mirzaei Shahrabi, Masoud
%A Eshtiagh Hosseini, Hossein
%A Bazargan, Maryam
%A Shahbazi, Mina
%A Mehrzad, Farzaneh
%A Joel T. Mague
%A Antonio Bauzá
%A Antonio Frontera
%J Inorganica Chimica Acta
%@ 0020-1693
%D 2015

[Download]