Theoretical investigation in the structural properties, bonding, and reactivity of some chalcogen compounds

Abstract

<div lang="en" class="abs"><p class="abs_header">Abstract</p><p>In this thesis the bonding, structural properties, and chemical reaction pathways have been investigated for several different types of chalcogen-containing molecules. The work encompasses sulfur nitride polymers, metal complexes of selenium diimides, organic disulfide nitrosonium adducts and chalcogenidoborate anions. Novel work on the explanation of the polymerization pathways of the disulfur dinitride ring presents the first example of a molecular dynamics simulation study on a topochemical reaction in the field of inorganic chemistry. Structural and bonding analysis of dinuclear copper(I) and silver(I) selenium diimides has been carried out to investigate the d¹⁰-d¹⁰ closed-shell interactions with the Atoms in Molecules theory. Molecular orbital analysis of organic disulfide nitrosonium adducts show a clear and chemically intuitive reaction mechanism. Stabilities of yet unknown adducts have also been considered. The possibility to prepare hitherto unknown hybrid chalcogenidoborates has been explored by theoretical methods. The trends in their structures and bonding have also been discussed.</p></div>