Controlling Properties of Hybrid Materials: Leaching Kinetics and Electronic Structure

Hybrid materials are a unique class of materials that merge the properties of organic and inorganic building blocks. These materials are at the frontier of material science due to their wide modularity and applicability in numerous fields, ranging from catalysis to nuclear waste treatment. Unprecedented tunability of physical properties via changes in organic, inorganic moieties and their connectivity, enables for hybrid materials to address current challenges in the materials’ applications improving energy landscape. The presented work consists of six chapters where the synthesis and design of new hybrid materials, fundamental understanding of electronic behavior and its modulation in organic-inorganic materials, and potential applications of porous hybrid frameworks in nuclear waste administration sector are discussed. The first chapter describes how radionuclide leaching kinetics can be changed as a function of postsynthetic linker installation in porous hybrid frameworks. In the second chapter synthesis and electronic structure modulation of novel photochromic hydrids are discussed as a function of external stimuli. Later four chapters are focused on the use of calculations’ methods for prediction of electronic properties (charge transfer) and photophysical profiles. These studies uncover more potential applications of hybrid materials, explore synthesis and properties of new primarily inorganic hybrid structures, and aided by the computational studies for fundamental understanding of photophysics and electronics of hybrid frameworks.