Computational Chemistry and Molecular Modelling (CCMM)” group at the Department of Chemical Sciences is committed to the understanding of how a chemical reaction occurs at an atomistic level. We employ various quantum mechanical techniques to address our problems at hand. CCMM has shown continuous interest, since its inception, primarily on the following research areas:

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a. Homogeneous Catalysis and Catalyst Design:

The effect of a catalyst in controlling the fate of a research is well known. There are continuous efforts from both experimental and computational groups to properly understand and elucidate the inherent mechanisms undergoing such transformations. For many years CCMM has investigated the mechanistic avenues and kinetic pathways for various metal-catalyzed C-C, C-N and C-X bond formation reactions along with other key catalytic organic transformations. The dramatic influence of ligands, solvents and additives in modulating the reaction outcome has been exemplified. The computed results reveal how various parameters and their interplay can indeed control the chemo-, regio- and stereo-selective outcomes of a chemical transformation.

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Chem. Eur. J. 2023, 29, e202302983 (Hot article, Front Cover Page)

Angew. Chem. Int. Ed. 2022, 61, 2202210009 (VIP article)

ACS Catal. 2022, 12, 1461-1474.

ACS Catal. 2020, 10, 4517-4533

Chem. Sci. 2015, 6, 2532-2552.

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b. Main group Chemical Bonding and Reactivity:

There has been a continuous surge of interest worldwide to investigate the role of main group species in catalytic reactions. With depletion of heavy transition metals, the importance of more abundant main group species as a key player in catalysis is under serious investigation. The absence of low-lying d-orbitals in these species does not forbid them to exhibit exotic structural and electronic features. There are numerous accounts where main group mediated catalytic reactions are demonstrated with similar or even better efficacy than their transition metal counterparts. Interestingly, recent studies also indicate their efficacy in activating small molecules like H2, CO2, H2O, N2O and others. In similar vein, CCMM has made significant contributions to understand the unique structural diversities of various Group(II), Group(III), Group(IV) and Group(V) containing species such as organo-magnesium species, organo-aluminium radicals, substituted boroles, disilenes & disilynes, wide varieties of NHCs, phosphinidenes and others.

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Chem. Sci. 2024, 15, 2391.

Organometallics 2022, 41, 2132.

Chem. Asian. J. 2021, 16, 3492.

J. Am. Chem. Soc. 2020, 142, 15403.

J. Am. Chem. Soc. 2018, 140, 151.

J. Am. Chem. Soc. 2014, 136, 9568

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c. Various other chemical systems

Additionally, CCMM also focuses on numerous metal-free organic reactions related to C-H activation and other novel transformations.

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J. Org. Chem. 2020, 86, 1133.

Chem. Eur. J. 2015, 21, 15290.