Analysis of the 13C chemical shift tensor in CO, Ni(CO)4, and Fe(CO)5 and its relationship to π-back bonding
- 1 July 1974
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (1) , 55-60
- https://doi.org/10.1063/1.1681670
Abstract
Components of the 13C shielding tensor. σ are presented for CO, Ni(CO)4, and Fe(CO)5. These shift components are separated into diamagnetic and paramagnetic parts using theoretical estimates for the former and spin rotation constants for the latter. The paramagnetic part of the perpendicular component of the chemical shift σp is shown to be mainly responsible for the large isotropic shift between free CO and metal bound CO. This fact is interpreted in terms of π‐back bonding in the metal carbonylsKeywords
This publication has 15 references indexed in Scilit:
- Temperature dependent 13C NMR and ir studies in Fe(CO)5−x(PF3)x, X = 0, 1, 2, 3, and 4The Journal of Chemical Physics, 1974
- Spin-rotation interaction and anisotropic chemical shift in 13CS2Journal of Magnetic Resonance (1969), 1971
- A semiempirical molecular orbital model for Cr(CO)6, Fe(CO)5, and Ni(CO)4Journal of the American Chemical Society, 1968
- A Gas Phase Electron Diffraction Investigation of Iron PentacarbonylThe Journal of Physical Chemistry, 1965
- Electronic Structure of CO and BFThe Journal of Chemical Physics, 1965
- 13C and 17O n.m.r. spectra of metal carbonyl compoundsTransactions of the Faraday Society, 1962
- C13 Chemical Shifts in CO and CO2The Journal of Chemical Physics, 1960
- Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IThe Journal of Chemical Physics, 1955
- A Note on the Fluorine Resonance ShiftsThe Journal of Chemical Physics, 1954
- Magnetic Shielding of Nuclei in MoleculesPhysical Review B, 1950