Inorganica Chimica Acta, ( ISI ), Volume (484), No (484), Year (2018-10) , Pages (264-275)

Title : ( Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations )

Authors: behnaz ramezanpour , Masoud Mirzaei Shahrabi , V. Jodaian , M. Niknam Shahrak , A.Frontera , E. Molins ,

Citation: BibTeX | EndNote

Abstract

This study reports the synthesis of two novel transition metal complexes using tetradentate 1,10-phenanthroline-2,9-dicarboxylic acid (H2PDA) as a main ligand and 1,10-phenanthroline (phen) as an auxiliary N-donor ligand.The structures of [FeCl(phen)(PDA)]∙H2O (1) and NH4[Fe(PDA)2]∙2MeCN (2) have been prepared under similar solvothermal conditions but using different solvents. They are characterized by elemental analysis, FT-IR spectroscopy, thermogravimetric analysis and single crystal X-ray diffraction. On the basis of crystallographic data, compounds 1 and 2 are very rare seven- and eight-coordination iron complexes and show distorted pentagonal bipyramidal (PBP) and distorted dodecahedron (DD) geometry around the metal centres, respectively. The X-ray diffraction analysis shows that complexes 1 and 2 feature a 3D supramolecular architecture which consist of different kinds of the non-covalent H-bonding and π–π stacking interactions. The different structural topology of both compounds suggests that the choice of solvent plays a significant role in the process of assembly. The influence of solvent on the structure of the complexes and gas adsorption research were also discussed. Furthermore, a CSD survey was carried out on the coordination numbers of Fe cation and on the complexes with PDA2− ligand. Finally, the DFT calculations are devoted to analyze the π–π stacking interactions observed in compound 1 by comparing the interaction energies of phen···phen and PDA⋯PDA assemblies. In addition, molecular electrostatic potential (MEP) and non-covalent interaction plot (NCIplot) computational tools are used to further characterize the interactions. Finally, the application of 1 and 2 in the separation of carbon dioxide was investigated using molecular simulations in CO2/N2 and CO2/CH4 mixtures. Higher adsorption capacity and greater selectivity for CO2 over N2 and CH4 was observed in 2, thus suggesting it is a promising candidate for carbon capturing.

Keywords

, 1, 10-phenanthroline-2, 9-dicarboxylic acid Supramolecular chemistry Non-covalent interaction Iron complexes Gas adsorption DFT
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1069967,
author = {Ramezanpour, Behnaz and Mirzaei Shahrabi, Masoud and V. Jodaian and M. Niknam Shahrak and A.Frontera and E. Molins},
title = {Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations},
journal = {Inorganica Chimica Acta},
year = {2018},
volume = {484},
number = {484},
month = {October},
issn = {0020-1693},
pages = {264--275},
numpages = {11},
keywords = {1;10-phenanthroline-2;9-dicarboxylic acid Supramolecular chemistry Non-covalent interaction Iron complexes Gas adsorption DFT},
}

[Download]

%0 Journal Article
%T Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations
%A Ramezanpour, Behnaz
%A Mirzaei Shahrabi, Masoud
%A V. Jodaian
%A M. Niknam Shahrak
%A A.Frontera
%A E. Molins
%J Inorganica Chimica Acta
%@ 0020-1693
%D 2018

[Download]