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Center for Nonlinear Studies |
With the emergence of modern computational architectures, quantum chemical methods have become indispensable for designing chemical structures prior attempted synthesis. Comprehension of a chemical structure and associated properties starts with chemical bonding. Chemical bonding knowledge allow us to design systems with targeted properties through realization of specific bond types. Vice versa, we can utilize information about chemical bonding to understand how bonds contribute to the properties of interest. These paradigms are widely employed in material science, drug discovery, QSAR analysis etc. In this talk, we will discuss a few recent examples of chemical bond design and analysis across wide variety of atomic clusters and materials with a focus on localized and delocalized electronic structure patterns. We will cover the design and experimental observation of the first Lewis adduct in which Na- behaves as a Lewis base; prediction and synthetic confirmation of a boron-boron triple bond, an isoelectronic twin of the N2 molecule; interplay between delocalized (aromatic) bonding motifs in doped gold cages upon electrochemical control; bandgap engineering via isoelectronic substitution of apical atoms in superoctahedral monolayer materials; and finally, mechanical bond emerging in the interlocked cyclo[18]carbon rings.
Host: Sergei Tretiak