Browsing by Subject "Theoretical perspective"

Now showing items 1-2 of 2

Assessment of steric and electronic effects of n-heterocyclic carbenes in grubbs olefin metathesis using molecular electrostatic potential

Jomon Mathew; Suresh, C H (American Chemical Society, 2011)

The steric and electronic effects of N-heterocyclic carbenes in the second-generation Grubbs olefin metathesis catalysts are quantified on the basis of molecular electrostatic potential at the carbene carbon of both the ...
C-H bond activation through sigma-bond metathesis and agostic interactions: Deactivation pathway of a Grubbs second-generation catalyst

Jomon Mathew; Koga, N; Suresh, C H (American Chemical Society, 2008)

A mechanistic study has been carried out to explore the structural and energetic features leading to the decomposition pathways of a Grubbs second-generation olefin metathesis catalyst using density functional theory. The ...

Now showing items 1-2 of 2

Search DSpace