Structure of Boranes Based on the Topology of Molecular Electron Density
[Thesis]
Naeyma Nahida Islam
Koritsanszky, Tibor
Middle Tennessee State University
2016
94
Committee members: Ding, Keying; Kong, Jing
Place of publication: United States, Ann Arbor; ISBN=978-1-369-02174-5
M.S.
Chemistry
Middle Tennessee State University
2016
The Quantum Theory of Atoms in Molecules (QTAIM) is utilized in this computational study to characterize the structure of some representative borane molecules (closo-, nido-, and arachno- boranes). Being connectivity-rich but electron-deficient, these molecules exhibit nontraditional bonding patterns whose adequate classification require nontraditional bonding concepts.