Theoretical study on reactions of ground state boron atom with ethylene (C2H4), allene (H2CCCH2), and methylacetylene (CH3CCH)

PHYS 554

C. H. Huang, air0319@yahoo.com.tw1, C. H. Kao1, H. L. Sun1, A. H. H. Chang, hhchang@mail.ndhu.edu.tw1, and R. I. Kaiser2. (1) Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien, Taiwan, (2) Department of Chemistry, University of Hawaii at Manoa, Honolulu, HI 96822
The reactions of ground-state boron atom with prototype unsaturated hydrocarbons: ethylene, allene, and methylacetylene, respectively, are investigated theoretically to explore probable routes and dynamics. Both abstraction and insertion channels on C2H4B and C3H4B adiabatic doublet ground-state potential energy surfaces for reactions with ethylene, and isomer pair, allene and methylacetylene, respectively, are characterized by utilizing the unrestricted B3LYP/6-311G(d,p) level of theory and the CCSD(T)/cc-pVTZ calculations. With facilitation of RRKM and variational RRKM rate constants at collision energies of 0-10 kcal/mol, the most probable paths, thus reaction mechanisms, are determined. The corresponding rate equations are then solved such that the evolutions of concentrations of collision complexes, intermediates, and dissociation products versus time are obtained. As a result, the final products and yields are identified - assuming the energy randomization is complete.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008