13C and 19F NMR chemical shifts of the iron carbene complex (CO)4FeCF2 - A case study at DFT level

Yu Chen; Liang Zhao; Chun Ming Xu; Zhi Chang Liu; Gernot Frenking

doi:10.1016/j.theochem.2009.03.006

¹³C and ¹⁹F NMR chemical shifts of the iron carbene complex (CO)₄FeCF₂ - A case study at DFT level

Yu Chen, Liang Zhao, Chun Ming Xu, Zhi Chang Liu, Gernot Frenking

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The structure and chemical shifts of the carbene complex (CO)₄FeCF₂ were investigated at DFT level. The CF₂ ligand will occupy an equatorial position in a trigonal bipyramidal iron complex. The carbenic C atom is calculated to be much more deshielded with respect to the CO ligand at both BP86 and B3LYP level. Anisotropies of ¹³C chemical shifts of carbenic C can show us the certain direction where the attack of nucleophilic regents may take place. The ¹⁹F NMR chemical shift is predicted to be in the range of 160-180 ppm respect to the standard CCl₃F scale by GIAO calculations.

Original language	English
Pages (from-to)	40-43
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	905
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2009.03.006
State	Published - 15 Jul 2009
Externally published	Yes

Keywords

Carbene complex
Chemical shift
DFT

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10.1016/j.theochem.2009.03.006

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title = "13C and 19F NMR chemical shifts of the iron carbene complex (CO)4FeCF2 - A case study at DFT level",

abstract = "The structure and chemical shifts of the carbene complex (CO)4FeCF2 were investigated at DFT level. The CF2 ligand will occupy an equatorial position in a trigonal bipyramidal iron complex. The carbenic C atom is calculated to be much more deshielded with respect to the CO ligand at both BP86 and B3LYP level. Anisotropies of 13C chemical shifts of carbenic C can show us the certain direction where the attack of nucleophilic regents may take place. The 19F NMR chemical shift is predicted to be in the range of 160-180 ppm respect to the standard CCl3F scale by GIAO calculations.",

keywords = "Carbene complex, Chemical shift, DFT",

author = "Yu Chen and Liang Zhao and Xu, {Chun Ming} and Liu, {Zhi Chang} and Gernot Frenking",

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T1 - 13C and 19F NMR chemical shifts of the iron carbene complex (CO)4FeCF2 - A case study at DFT level

AU - Chen, Yu

AU - Zhao, Liang

AU - Xu, Chun Ming

AU - Liu, Zhi Chang

AU - Frenking, Gernot

PY - 2009/7/15

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N2 - The structure and chemical shifts of the carbene complex (CO)4FeCF2 were investigated at DFT level. The CF2 ligand will occupy an equatorial position in a trigonal bipyramidal iron complex. The carbenic C atom is calculated to be much more deshielded with respect to the CO ligand at both BP86 and B3LYP level. Anisotropies of 13C chemical shifts of carbenic C can show us the certain direction where the attack of nucleophilic regents may take place. The 19F NMR chemical shift is predicted to be in the range of 160-180 ppm respect to the standard CCl3F scale by GIAO calculations.

AB - The structure and chemical shifts of the carbene complex (CO)4FeCF2 were investigated at DFT level. The CF2 ligand will occupy an equatorial position in a trigonal bipyramidal iron complex. The carbenic C atom is calculated to be much more deshielded with respect to the CO ligand at both BP86 and B3LYP level. Anisotropies of 13C chemical shifts of carbenic C can show us the certain direction where the attack of nucleophilic regents may take place. The 19F NMR chemical shift is predicted to be in the range of 160-180 ppm respect to the standard CCl3F scale by GIAO calculations.

KW - Carbene complex

KW - Chemical shift

KW - DFT

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SN - 0166-1280

VL - 905

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JO - Journal of Molecular Structure: THEOCHEM

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ER -

¹³C and ¹⁹F NMR chemical shifts of the iron carbene complex (CO)₄FeCF₂ - A case study at DFT level

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