Abstract
Quantum mechanically derived molecular electrostatic potential (MESP) based descriptors have been proposed for the assessment of both the steric and electronic effects of phosphines in several first-generation Grubbs olefin metathesis catalysts. The MESP at the P nucleus of the active form of the catalyst Cl2(PR3)Ru═CH2 (1) and its ethylene-coordinated complex (2) are determined. Further, frozen structures corresponding to 1 and 2 are located by replacing the P−R bonds with P−H bonds. The MESP at the P of a frozen geometry is free from the electronic effect of R but is influenced by steric effects due to the structural restrictions imposed in the geometry. The difference between the MESP values at the P nucleus of Cl2(PH3)Ru═CH2 and Cl2(PR3)Ru═CH2 is taken as a measure of the combined steric and electronic effects of PR3 (VSE1) in 1. Similarly, the combined steric and electronic effect of PR3 in 2 (VSE2) is also calculated. The frozen structures allowed calculation of the steric-only effects for 1 (VS1) a...
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