The RBS Group

Department of Chemistry,
3rd floor, Room No: 418-A
IIT Bombay,

Research Interests

Understanding chemical reactions in greater detail requires numerous different information such as structural parameters, orbital interactions, energetic details, effect of media and other external perturbations. One of my basic research goals is to answer questions on stereoselectivity, catalysis, stability and reactivity of reactive intermediates, kinetic and thermodynamic aspects of chemical transformation etc. I use standard ab initio and density functional theory calculations as powerful tools to address problems in these situations. Often times, such questions are rooted directly on experimental observations. Applications of quantum chemical calculations to systems of immediate practical significance is further more interesting due to their nearly direct relationship with experiments.

Questions will range from reactivities of interesting small molecules to conformational issues in large bio-molecular systems. Research projects will include applications of standard methods for locating precise transition states of complex organic reactions. The approach requires both chemical intuition as well as in-depth understanding of the reaction. Computational methods will also be applied in understanding molecular vibrations, electronic transitions as well as nuclear magnetic resonance (NMR) chemical shifts. Quantification of electronic effects such as hyperconjugation will be done using natural bond orbital analysis (NBO) methods. Conformational studies on bio molecules and other fluxional systems will be studied by a combination of Monte Carlo and ab initio methods.

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