″Solvation″ of a chiral molecule: Rotational spectroscopic sudy of the Popylene oxide − (Water)N=1-3 clusters in the gas phase

PHYS 554

Zheng Su, zsu@ualberta.ca, Department of Chemistry, University of Alberta, Edmonton, AB t6g 2g2, Canada and Yunjie Xu, yunjie.xu@ualberta.ca, Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada.
Hydrogen bonding interactions between water and chiral molecules are of significant interest since they govern the solvation processes in the aqueous environment. High resolution spectroscopy and ab initio calculations of their molecular complexes promise to provide detailed and accurate information about such interactions. In this work, we report rotational spectroscopic and ab initio studies of the hydrogen bonded propylene oxide (PO)−(water)N =1-3 clusters. Complete geometry optimizations for the PO−water complexes are carried out at the MP2 level of theory with the 6−311++G(d,p) basis set using the GAUSSIAN03 software package. The calculated rotational constants and dipole moment components are used to aid the initial spectroscopic investigations. Both experimental and theoretical results are used to extract structural and dynamic information about the complexes. The sequential solvation of PO with a few water molecules is a significant step towards understanding the solvation process for this simplest cyclic ether chiral molecule.
 

General Posters
7:30 PM-10:00 PM, Wednesday, March 28, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

Division of Physical Chemistry

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007