Theoretical studies on the structure and properties of metallaboranes : nickel bis(dicarbollide).

• Main Author: Yee, Jun Han.
• Other Authors: Chen Yuan
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Science::Chemistry::Organic chemistry::Organometallic compounds
• Online Access: http://hdl.handle.net/10356/39508
• Institution: Nanyang Technological University

This report summarised the simulations which were performed throughout the two semesters of final year project. The aim of this project is to understand the structure of nickel bis(dicarbollide) using computational simulation, and it also includes finding the transition state structure of the molecule. The unique structures and characteristics and the variations of transition metal bis(dicarbollide) had fascinated us with their special properties due to the electronegativity of the centralised metal atom in the dicarbollide. Focused computational studies have been done on cobalt bis(dicarbollide) and iron bis(dicarbollide) but not on nickel bis(dicarbollide). Stable isomers, including both cationic and anionic isomers, were simulated in this project using the Gaussian 03 software optimising the structure optimized at the B3LYP/6-31G(d) level. The structure and energy level of the stable isomers were presented to compare and contrast with one another. The electronic states of the orbitals around the HOMO/LUMO region were also investigated for the stable and anionic/cationic structures to assess the reactivity of the structure. The research on transition state structures is still in the process. In order to achieve the appropriate transition state structures using computational methods, a longer time span would be required to construct the structure. The achievement of obtaining the stable state structures will provide a significant boost in acquiring the transition state structures. These computational studies will enable chemist and chemical engineers to use these findings on their further research on the physical and electronical structure. They can then use these findings to propose further chemical discovery which new catalysts with powerful properties may be invented to be used for production of chemicals.