Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

Add time:07/13/2019    Source:sciencedirect.com

The electron-pair density distributions of a series of 25 Fischer carbene complexes of the type (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH) are analyzed using the Atoms in Molecules theory. Localization and delocalization indices are used to characterize the electron pairing taking place in the CrCX moiety in these complexes. Electron delocalization between the Cr and C atoms and between the C atom and the X group are related to the π-donor strength of the X group and the degree of back-donation between the chromium pentacarbonyl and the carbene fragments. The results obtained with the Atoms in Molecules theory complement those obtained in a previous study by means of energy and charge decomposition analyses. Electron delocalization between the Cr atom and the X group is consistent with the hypothesis of a weak 3-center 4-electron bonding interaction in the CrCX group of atoms. Except for X=H, δ(Cr,X) increases with the decrease of the π-donor character of the X group.

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