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Year : 2021, Volume : 11, Issue : 2
First page : ( 181) Last page : ( 193)
Online ISSN : 2249-7137.
Article DOI : 10.5958/2249-7137.2021.00329.3

Analysis of ir spectra of hetero-metallic oxo-centered three-core carboxylates based on iron (iii) with the involvement of quantum-chemical calculation

Khasanboevich Abdulloev Shakhobidin1, Rakhmonovich Askarov Ibrohim1, Shakhabidinovich Abdulloev Obidjon1

1Andijan State University, Andijan, Uzbekistan Email id: obidion1987@gmail.com

Online published on 3 April, 2021.


The article is devoted to the study of the problems of detailed interpretation of vibrational spectra of oxo-centred trinuclear heterometallic carboxylates based on iron (III) of the general formula [Fe3+2M2+O(CH2XCOO)6(H2O)3], where M=Mn, Co or Ni; X=H, Cl or Br, by applying quantum chemical calculation. One of the problems in assigning the detected absorption bands in the infrared spectra of these compounds in the region of stretching vibrations with the participation of a heterometallic M atom is the superposition of highly intense peaks from bending vibrations of groups of carbon, oxygen and hydrogen atoms. The most common, complex and expensive method of isotopic substitution does not allow identifying individual peaks due to oscillations with the participation of M. The high-speed technique for calculating spectra is trying to solve this problem with sufficient accuracy. The vibrational spectrum of the compounds under study was calculated using the Gaussian-09 software package by the hybrid density functional theory DFT/B3LYP using the 3–21G basis set. Heterometallic oxo-carboxylates were synthesized according to a previously developed procedure based on the interaction of calcium salt of a carboxylic acid with a mixture of ferric and ferrous metal chlorides taken in a 2:1 ratio in an aqueous solution. The IR spectra of the compounds were measured on an “FT-IR Spectrum 2 Perkin Elmer” spectrophotometer in the form of KBr-based tablets. It is shown that the calculated IR spectra for heterobimetallic oxo-centred carboxylates are in satisfactory agreement with the experimentally measured spectra. Calculations have shown that little noticeable differences in the spectra of compounds with different heterometal Min the region of stretching vibrations with its participation are due to the low value of the extinction of the absorption bands. The possibility of visualizing the vibrations of each group of atoms in the molecule made it possible to unambiguously interpret the detected absorption bands in the real IR spectra of compounds and establish that the studied heterobimetallic carboxylate complexes have the structure of a n3-oxo cluster.



Cobalt, Infrared Spectrum, Iron, Nickel, Oxo-Centred Carboxylate, Quantum Chemical Calculation, Stretching Vibration.


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