EXAMINING THE REACTIVITY OF DIOXYGEN AND METHANE WITH BORON CLUSTER USING IN-SILICO METHODS

Abstract

In the recent times, small molecules activation through non-metallic route has drawn huge attention because of their immense potential. Density functional theory as a computational methodology is used in this thesis to weigh and analyse the importance of a boron cluster in terms of its ability to bring about such activations. The main aim of the work carried out in this thesis is to computationally study and examine the reactivity of boron cluster towards dioxygen and the dioxygen bound boron cluster’s further reactivity with methane. The boron cluster in this way activates both the molecules. Various linkers namely -O, -NH, -S, -CH2, and, Schrock carbene were attached to the boron cluster and their corresponding reactions were realized computationally. The energy barriers for these pathways are calculated using the ORCA quantum chemical program package version 4.2.1. For visualization of the computed results and to setup new jobs ChemCraft software package was used. ChemDraw was utilized to generate the structures depicted in the thesis. To visualize and generate the images of the localized orbitals, UCSF Chimera software package was put into use.