Properties and Prospects of Si-Substituted Cyclo[18]Carbon

Sen, Sobitri (2024) Properties and Prospects of Si-Substituted Cyclo[18]Carbon. PhD thesis, Indian Institute of Science Education and Research Kolkata.

Text (PhD thesis of Sobitri Sen (18RS092)) 18RS092.pdf - Submitted Version Restricted to Repository staff only Download (3MB)

Abstract

The breakthrough synthesis of cyclo[18]carbon has opened new avenues in carbon allotrope chemistry, sparking interest in its properties and applications. This current research aligns to bring out the utility of a Si-substituted analog of C₁₈ − the C₁₇Si molecule. Chapter 1 explores the significance of the cyclo[n]carbon series focusing primarily on C₁₈. Chapter 2 gives a detailed overview of the methodologies used by providing insights into the software, functionals, and basis sets used for the computed calculations. Chapter 3 discusses the enhanced reactivity and stability of C₁₇Si compared to the parent C₁₈ molecule. Chapter 4 focuses on the activation of molecular N₂ using C₁₇Si, which is traditionally challenging due to N₂ inertness. A resultant activated C₁₇Si-N₂ adduct is formed that gets utilized for further synthetic applications. Chapter 5 illustrates the utility of the activated C₁₇Si-N₂ adduct for ammonia formation using H₂ additions. Formation of ammonia from C₁₇Si-N₂ and the regeneration of C₁₇Si in the media is duly witnessed by a cooperative catalytic cycle. The chapter also demonstrates the potential of the activated C₁₇Si-N₂ adduct to form additive products with diverse molecules. Chapter 6 showcases the production of important polynitrogens (N₄ and N₅) on the activated C₁₇Si-N₂ adduct using N₂ and N₃ respectively Polynitrogens are important due to their significance in high-energy-density materials. These studies showcase the versatility of the catalytic ability of C₁₇Si ranging through the formation of NH₃ and polynitrogens. Finally, Chapter 7 outlines the research perspectives and sets the groundwork for further studies in this domain.

Actions (login required)

View Item