Theoretical study of solvent effect on the electronic and vibrational properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)]
linkage isomers
- Received: March, 6, 2017
- DOI 10.26902/JSC20180507
- Views: 155
1 Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran
2 Department of Chemistry, Faculty of Basic Science, East Tehran Branch, Islamic Azad University, Tehran, Iran
The present study illustrates the stability of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] linkage isomers by the use of MPW1PW91 quantum method in the gas and solution phases. Our results reveal that the [CpFe(CO)2(NCS)] isomer is more stable than the [CpFe(CO)2(SCN)] isomer. Based on the polarizable continuum model, the effect of the solvent polarity on the stability, structural parameters, frontier orbital energies, and vibrational modes of carbonyl ligands (νCO) of these linkage complexes is explored. The molecular orbital analysis suggests that the major contributions to HOMO and LUMO arise from the ambidentate ligand and Fe in two isomers, respectively. In addition, the bonding interaction between the CpFe(CO)2 fragment and the ambidentate ligand is studied by means of
the energy decomposition analysis. The back-bonding effect in Fe—CO bonds is
revealed in the calculation of the quadrupole polarization of the carbon atom
by the QTAIM analysis. The character of Fe—N and Fe—S bonds in these complexes
is analyzed by the natural bond orbital analysis.
Keywords: linkage isomers, solvent effect, natural bond orbital analysis (NBO), Kirkwood—Bauer—Magat (KBM) equation, energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM) analysis
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