Theoretical study of CHCl3 + OH-(H2O)n → CH(OH)Cl2 +Cl-(H2O)n, n=0-2 reactions

PHYS 452

Ming-Kang Tsai, mbrad.tsai@pnl.gov1, Gregory K Schenter, gk_schenter@pnl.gov2, and Bruce C. Garrett, bruce.garrett@pnl.gov1. (1) Chemical Sciences Division, Pacific Northwest National Laboratory, P.O. Box 999, MSIN: K1-83, Richland, WA 99352, (2) W. R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352
CHCl3 + OH-(H2O)n → CH(OH)Cl2 +Cl-(H2O)n, n=0-2, reactions were investigated by ab initio electronic structure calculations. The reaction pathways and energetics in vacuum and solution are both calculated. The specific solvent effect was considered by including the explicit water molecules (up to two waters) in the reactions. The average solvent effect was described by polarizable continuum model (PCM). The comparisons between proton transfer (PT) and SN2 reaction channels are reported.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006