NDLI: Solvent effect on the linkage isomerism in [Fe(CO)4(NCS)]− and [Fe(CO)4(SCN)]− anions: A theoretical investigation

Content Provider	Semantic Scholar
Author	Zafarniya, Fahimeh Ghiasi, Reza Jamehbozorgi, Saeid
Copyright Year	2017
Abstract	ABSTRACTThe 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.
Starting Page	444
Ending Page	456
Page Count	13
File Format	PDF HTM / HTML
DOI	10.1080/00319104.2016.1218877
Volume Number	55
Alternate Webpage(s)	http://saeed-jamehbozorgi.com/wp-content/uploads/2017/01/zafarniya.pdf
Alternate Webpage(s)	https://doi.org/10.1080/00319104.2016.1218877
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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