Sason Shaik

Sason Shaik is a computational chemist focusing on the origins of chemical properties. In 1981, he showed that molecular orbital (MO) and valence bond (VB) theories are related and any wave-function can be transformed from an MO wavefunction to VB structures. He subsequently showed that VB structures can be converted to VB diagrams for chemical reactivity which enable understanding/estimating origins of energy barriers and their heights, and of reaction intermediates. He demonstrated how VB structures lead to novel understanding of the chemical bond : i) bonds can be classified to three families, among which charge-shift bonds constitute a novel family. ii) the structures of benzene and other aromatics is due to their sigma frames. Using a mixed MO-VB theory, Shaik analyzed the reactivity of Cytochrome P450, Nonheme enzymes, etc., and demonstrated the importance of charged residues, water channels. Recently, Shaik has studied impacts of oriented-external electric-fields (OEEFs) on structure and reactivity and is now studying the nature of dispersion.  

© Courtesy of the Israel Academy of Sciences and Humanities, photo by: Michal Fattal

Page last updated: January 19, 2026