Date of Award
Master of Science
Dr. Yirong Mo
Dr. Ramakrishna Guda
Dr. Ekkehard Sinn
Theoretical study, tetrel bonding, density functional theory, block localized wavefunction method, orbital correlations
Masters Thesis-Open Access
For more than a hundred years, the type of a chemical bond has been distinguished according to the relative electronegativities of chemical units at the ends of a bond. Whereas, the bond of unequally electronegative on both ends is called a polar covalent or even ionic bond or a non-polar covalent bond in case of both equal. Regardless the type of bonded elements, the whole idea for the bond was believed to be electron driven only. In the 20th century the development of the idea, that not just the electronic relation but specific elements are also able to characterize the type of chemical bonds they establish, changed to the knowledge of chemical bonding. Atoms change the means of their interactions when bonded to other atoms and can activate some newly generated energy states to establish bonds only by electron density interactions.
Subsequently, individual groups of elements are investigated for their characterized behaviors of bonding. In addition to the widely well studied non-covalent interactions like hydrogen, halogen, pnicogen bonds etc., in this study tetrel bond is theoretically investigated for its nature of interaction using the energy decomposition analysis based on the block localized wavefunction (BLW) method and explained using tools like electron density maps and orbital correlation diagrams. The general idea we got is that the driving force behind tetrel interactions is the electrostatic attraction, backed up by polarization and charge transfer between the frontier orbitals of the involved molecules.
Aman, Yama, "Computational Study of the Nature of Tetrel Bond" (2018). Masters Theses. 3697.