PHYSSunday, March 25, 2007

1:20 PM-5:20 PM McCormick Place South -- Room S401A, Level 4, Oral
Implications and Applications of Chirality in Physical Chemistry
Linear Chiroptical Spectroscopy
Organizers:T. Daniel Crawford
Patrick H. Vaccaro
Kenneth B. Wiberg
Presiding:Patrick H. Vaccaro
1:20 PMConcerted application of density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation to the determination of absolute configuration
Philip J. Stephens, Frank J. Devlin, J. J. Pan
2:00 PMAbsolute configuration of bioactive flexible natural products from DFT optical rotations based on Monte Carlo conformational search and ab initio geometries
Robert J. Doerksen, Srinivas Odde, Aihua Xie, Rabab Mohamed, Rita Stanikunite, Zhi Bie, Mark T. Hamann, Samir A. Ross
2:20 PMProbing the chiroptical response of a single molecule
Michael D. Barnes
3:00 PMChirality effects on the excited-state proton transfer reactions
Kyril M Solntsev, Laren M. Tolbert, Dan Huppert
3:20 PMIntermission
3:40 PMComplimentarity in chiroptical spectrosopic methods
Prasad L. Polavarapu
4:20 PMSum-over-states calculations of optical rotation
Kenneth B. Wiberg, Yi-gui Wang
4:40 PMAdvances in the theoretical formalism of natural and magnetic vibrational optical activity
Laurence A. Nafie

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