Related Experiment Video
Updated: Feb 11, 2026

Driving Under the Influence: How Music Listening Affects Driving Behaviors
Published on: March 27, 2019
What drives the H-abstraction reaction in bio-mimetic oxoiron-bTAML complexes? A computational investigation
Anagh Mukherjee1, Santanu Pattanayak, Sayam Sen Gupta
1Physical and Material Chemistry Division, CSIR-National Chemical Laboratory, Pune-411008, India. k.vanka@ncl.res.in.
Abstract:
Monomeric iron-oxo units have been confirmed as intermediates involved in the C-H bond activation in various metallo-enzymes. Biomimetic oxoiron complexes of the biuret modified tetra-amido macrocyclic ligand (bTAML) have been demonstrated to oxidize a wide variety of unactivated C-H bonds. In the current work, density functional theory (DFT) has been employed to investigate the hydrogen abstraction (HAT) reactivity differences across a series of bTAML complexes. The cause for the differences in the HAT energy barriers has been found to be the relative changes in the energy of the frontier molecular orbitals (FMOs) induced by electronic perturbation.
Related Concept Videos
Radical Formation: Abstraction
Even though homolysis produces radicals, it is different from radical...
Formation of Complex Ions
Energy to Drive Translocation
Generally, polypeptides are unfolded by two distinct...
Reaction Mechanisms
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
M-Cdk Drives Transition Into Mitosis
Cyclin-dependent kinases, or Cdks, work in concert with cyclins to control cell cycle transitions. M-Cdk, a complex of Cdk1 bound to M cyclin, is a well-known example of this coordinated control that drives the transition from the G2 to the M phase.
M cyclin...
Measuring Reaction Rates

