ISSN : 2349-6657

STRUCTURE, PROPERTIES, AND REACTIVITY OF SUPRAMOLECULAR CHEMICAL SYSTEMS: THEORETICAL STUDIES AND COMPUTER MODELING

K.Kokila, Dr.Sivaprumal, G.Priya, Dr.S.Gowri



My research findings in the areas of theoretical investigations and computer modeling of supramolecular chemical systems were presented. The following theoretical studies received the majority of attention: cycloaddition and nucleophilic addition reactions involving substrates with multiple CC and CN bonds, their mechanisms, driving forces, kinetics, and thermodynamics; the consideration of the catalysis of hydrocarbon oxidation processes and their conversion to alcohols, ethers, aldehydes, ketones, and carboxylic acids; investigations of various unusual types of non-covalent interactions (from quite insignificant hydrogen bonds to more exotic -hole, -hole, and Additionally, certain fundamental questions of supramolecular chemical systems were covered.

Computer modeling; supramolecular systems; catalysis; reactivity; cycloaddition and nucleophilic addition

13/11/2020

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