CCMM Group
Computational Chemistry and Molecular Modelling
Our group is currently doing research on the following broad themes:
Computational modelling of the transition metal mediated homogeneous catalysis is the major thrust area in our research group. We try to understand the role of catalyst and investigate the detailed mechanistic pathways for important chemical transformations. During such endeavour, we elucidate the reaction mechanism by evaluating the thermodynamics and kinetics of the fundamental steps.
B. Small Molecule Activation:
Of late, there has been a great surge of interest in understanding the role of main group elements in activating small molecules like H2, CO2, N2O and others. Our group perform calculations to understand the structure and bonding of some of the unique main group compounds and try to address the reactivity of such compounds in activating molecules like CO2, N2O, S8, P4 etc.
C. Structure, Bonding and reactivity analysis in unique main group and transition metal complexes:
We investigate the nature and strength of chemical bonding in various metal-ligand complexes. Our present focus is on the role of Non-innocence ligands in controlling the spin states of different metals.
D. Bio-inspired Catalysis:
Computational modelling and detailed mechanistic investigation of various biomimetic reactions
E. Asymmetric Reactions:
Computational modelling of asymmetric reactions and organo-catalysis
F. Relative scale for Lewis acidity and basicity:
Understanding the detailed bonding scenario of several donor-acceptor complexes and finding a relative scale for Lewis acidity/basicity