Title : ( Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study )
Authors: samaneh kiana , Mohammad Yazdanbakhsh , Mina Jamialahmadi , Sayyed Faramarz Tayyari ,
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Abstract
[Fe3O(OOCH)6(H2O)3]OOCH،HCOOH, and [Cr3O(OOCH)6(H2O)3]OOCH.2.5HNO3 were synthesized and the molecular structure and vibrational assignments of their cations were investigated by means of density functional theory (DFT) calculations. The harmonic vibrational frequencies of [Fe3O(OOCH)6(H2O)3]+ and [Cr3O(OOCH)6(H2O)3]+ were obtained at the UB3LYP level using a series of basis sets. The topological properties of the charge distribution of both cations in their ground states are discussed in detail by means of natural bond orbital (NBO) theory and of [Fe3O(OOCH)6(H2O)3]+ by the quantum theory of atoms in molecules (AIM). The calculated geometrical parameters and vibrational frequencies were compared with the experimental results. The scaled theoretical frequencies and the structural parameters were found to be in good agreement with the experimental data.
Keywords
, Trinuclear oxo-centered, Vibrational assignment, Density functional theory, NBO, AIM
@article{paperid:1043323,
author = {Kiana, Samaneh and Yazdanbakhsh, Mohammad and Jamialahmadi, Mina and Tayyari, Sayyed Faramarz},
title = {Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2014},
volume = {130},
month = {June},
issn = {1386-1425},
pages = {287--294},
numpages = {7},
keywords = {Trinuclear oxo-centered، Vibrational assignment، Density functional theory، NBO، AIM},
}
%0 Journal Article
%T Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study
%A Kiana, Samaneh
%A Yazdanbakhsh, Mohammad
%A Jamialahmadi, Mina
%A Tayyari, Sayyed Faramarz
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2014
