Session: Implications and Applications of Chirality in Physical Chemistry


PHYS		Sunday, 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
Sponsored by:	PHYS
Organizers:	T. Daniel Crawford Patrick H. Vaccaro Kenneth B. Wiberg
Presiding:	Patrick H. Vaccaro
1:20 PM	42	Concerted 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 PM	43	Absolute 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 PM	44	Probing the chiroptical response of a single molecule Michael D. Barnes
3:00 PM	45	Chirality effects on the excited-state proton transfer reactions Kyril M Solntsev, Laren M. Tolbert, Dan Huppert
3:20 PM		Intermission
3:40 PM	46	Complimentarity in chiroptical spectrosopic methods Prasad L. Polavarapu
4:20 PM	47	Sum-over-states calculations of optical rotation Kenneth B. Wiberg, Yi-gui Wang
4:40 PM	48	Advances in the theoretical formalism of natural and magnetic vibrational optical activity Laurence A. Nafie

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