Date of Award:

5-2023

Document Type:

Dissertation

Degree Name:

Doctor of Philosophy (PhD)

Department:

Chemistry and Biochemistry

Committee Chair(s)

Alexander I. Boldyrev

Committee

Alexander I. Boldyrev

Committee

Steve Scheiner

Committee

Yi Rao

Committee

Tuan Trinh

Committee

Xiaojun Qi

Abstract

Chemical bonds are components of a universal and compact language of chemistry that was empirically developed before the modern concepts of quantum physics. This language explains how molecules and solids keep together. In particular, Lewis’s shared electron-pair bonding model may be considered the most successful and generally accepted theory of chemical bonding due to its simplicity and predictive power. However, there is an entire world of chemical species where the classical Lewis bonding language fails to describe the bonding pattern adequately. Those cases include but are not limited to compounds with a significant electron delocalization (where electron density spread on a region that spans more than 2 atoms) such as so-called aromatic and anti-aromatic compounds. In this dissertation, we are showing that there are some essential “words” missing in the “vocabulary” of classical Lewis’s chemical bonds language. To cover most of the chemical species, the electron-pair bonding model can be extended with the inclusion of multicenter bonds where the number of centers can reach the number of atoms in the described system. This dissertation includes six research projects, that investigate and expand the applicability of the concept of multicenter bonds in chemistry and materials science. We showed that such a developed chemical bonding model has great predictive power and can explain the structure, stability, and several physical properties of various unusual clusters and solids. Since the chemical bonding pattern can be related to reactivity, structure, and physical properties, we believe, that the concept of multicenter bonds could be developed in the future up to the level where we will be able to design novel materials with ever-wanted physical and chemical properties.

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