LATEST PROJECTS
Project | 01
Project | BeCH2: The Simplest Metal Carbene.
The simplest metal carbene, BeCH2, is experimentally unknown. Its isomer, HBeCH, lies higher in energy, but has been detected by the infrared matrix isolation [J. Am. Chem. Soc. 1998, 120, 6097]. In the present study the ground and low-lying excited states of the BeCH2 and HBeCH isomers were investigated using state-of-the-art ab initio methods...
Project | 02
Project | The Formation of BHn⁺(n=2,4,6): Sigma Bond Activation Through Tunneling.
The network of H2 additions to B⁺ and subsequent insertion reactions are investigated using state-of-the-art ab initio methods. The binding energies computed at CCSDTQ/CBS level are within 0.3 kcal/mol to the experiments. The experimental H2 insertion reaction rates are corrected for tunneling effects. The resulting Arrhrenius plots yeild insertion barriers agree with theoretical values.
Project | 03
Project | 03 To Be Determined
My new project to come soon.