Title : ( New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study )
Authors: Iman Khosravi , Masoud Mirzaei Shahrabi , Antonio Bauzá , Antonio Frontera , Melika Eftekhar ,
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Abstract
The direct reaction between p-chlorobenzoic acid and metal nitrate salts resulted to the formation of a novel heterometallic 3–oxo trinuclear cluster with the formula [CrIII2MnIIO(C7H4O2Cl)6(Py)3] C7H5O2Cl (1). It has been characterized by elemental analysis, Electronic and IR spectra and single-crystal X-ray crystallography. Electronic spectra of the complex exhibited two spin-allowed bands for the CrIII in the regions 17900 and 22750 (cm-1) which could be assigned to the transitions from 4A2g(F) to 4T2g(F) and 4T1g(F) respectively. We have also examined the Cambridge Structural Database to investigate the abundance of this type of complexes in terms of the trivalent/divalent metal ions and the hetero/homometallic nature of the trinuclear cluster. We have studied the relative stability of the different cluster situations calculating the energetic cost of a series of metal substitution reactions by means of high level DFT calculations. Moreover, we have analyzed the effect of the p-chlorine in benzoic acid, since the formation of halogen bonding interactions in the solid state are important determining the crystal packing of 1.
Keywords
, p, Chlorobenzoic acid; 3, Oxo bridge; Heterotrinuclear complexes; Halogen bonding; X, ray crystallography; DFT calculations.
@article{paperid:1041675,
author = {Iman Khosravi and Mirzaei Shahrabi, Masoud and Antonio Bauzá and Antonio Frontera and Melika Eftekhar},
title = {New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study},
journal = {Polyhedron},
year = {2014},
volume = {81},
month = {July},
issn = {0277-5387},
pages = {349--355},
numpages = {6},
keywords = {p-Chlorobenzoic acid; 3-Oxo bridge; Heterotrinuclear complexes; Halogen bonding; X-ray crystallography; DFT calculations.},
}
%0 Journal Article
%T New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study
%A Iman Khosravi
%A Mirzaei Shahrabi, Masoud
%A Antonio Bauzá
%A Antonio Frontera
%A Melika Eftekhar
%J Polyhedron
%@ 0277-5387
%D 2014
