Bio Inspired Supramolecular Chemistry Insights from Quantum Chemical Bonding Analyses

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Periodicity:September - December'2024

Abstract

Bio-inspired supramolecular chemistry harnesses the principles of non-covalent interactions, particularly hydrogen bonding, to design novel molecular assemblies with enhanced structural and functional properties. This study employs quantum-chemical approaches based on Kohn-Sham density functional theory (KS-DFT) to elucidate the nature of hydrogen bonding in both biological and synthetic supramolecular systems. By analyzing hydrogen-bonded base pairs, DNA duplex stability, guanine-quadruplex structures, and hydrogen-bonded amides, we establish how electronic interactions govern molecular stability and reactivity. Our findings demonstrate that the charge transfer component of hydrogen bonding, rather than electrostatics alone, plays a critical role in dictating molecular behavior. The results provide theoretical insights for the rational design of novel materials, biomimetic structures, and potential applications in catalysis and molecular electronics.

Keywords

Supramolecular chemistry, hydrogen bonding, quantum-chemical analysis, Kohn-Sham DFT, DNA stability, bio-inspired materials

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