Solvent effect on the linkage isomerism in [Fe(CO)4(NCS)]? and [Fe(CO)4(SCN)]? anions: A theoretical investigation |
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| Authors: | Fahimeh Zafarniya Saeid Jameh-Bozorgi |
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| Institution: | 1. Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran;2. Department of Chemistry, Faculty of Science, Hamedan Branch, Islamic Azad University, Hamedan, Iran |
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| Abstract: | The present study illustrated the stability of linkage isomers of Fe(CO)4(NCS)]? and Fe(CO)4(SCN)]? by the use of PBE quantum method. It also investigated the polarity of solvent effect on dipole moment, structural parameters, and frontier orbital energies of complexes. The results indicated that the polarity of solvent had a significant effect on the frontier orbital energies and HOMO-LUMO gap. The character of Fe-C bonds of molecules was analyzed by Natural bond orbital (NBO) analysis. Back-bonding effect in these bonds was explored with calculation of quadrupole polarization of carbon atom by QTAIM analysis. Also, 14N NQR parameters were used for the illustration of Fe-NCS and Fe-SCN bonds. |
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| Keywords: | Linkage isomers solvent effect frontier orbitals NBO analysis 14N NQR parameters QTAIM analysis |
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