Orbital Engineering in Chemistry

By

Prof. Eluvathingal D. Jemmis

(PADMA SHRI AWARDEE)

Inorganic and Physical Chemistry Department

Indian Institute of Science, Bangalore 560012

September 30, 2021

6 PM

Qualitative chemical concepts such as the periodic variations in properties, aromaticity, and Electron counting rules helped advance of chemistry in many ways. After quantum chemistry and electronic structure theory of molecules became accessible molecular orbital based explanations of chemical transformations along with electron counting such as Woodward-Hoffmann rules and correlation diagrams became popular. A similar qualitative concept where the direction and extension in space of molecular orbitals help in understanding and predicting chemistry that evolved from the work in many diverse areas of chemistry will be presented. I would like to call it Orbital Engineering, an idea that becomes obvious once the ability to recognize it is developed. This presentation begins with a discussion of the least motion pathway in the easily understandable 1,2-shifts in vinyl cations and how the pathway changes in cyclic vinyl cations. Further applications of Orbital Engineering in structure of three-membered aromatics, stability of polyhedral boranes, design of nanoclusters, reactions in transition metal organometallics and influence of weak non-covalent interactions will be presented.