| Monday, 5 June 2006: 9:00 AM-11:30 AM | |||
| Magnolia C (Hershey Lodge and Convention Center) | |||
| Computers in Chemistry (COMP) | |||
| Computers and Spectroscopy | |||
| In recent years, computational chemistry has contributed much to the understanding of many chemical problems. This session will focus on the impact of computational chemistry on various spectroscopic methods and structural assignment. | |||
| Sponsor: | Gaussian Inc | ||
| Organizer: | Linda Phillips | ||
| Presider: | Linda Phillips | ||
| 9:00 AM | Welcoming Remarks | ||
| 9:05 AM | 182 | Resonance enhanced vibrational circular dichroism in Schiff-base complexes: experiment and calculation Teresa B. Freedman, Yanan He, Mimi Mak, Carolynn Chin, Craig Cone, Shengli Ma, Peter Lassen, Laurence A. Nafie | |
| 9:30 AM | 183 | Calculation of intermolecular effects on NMR chemical shifts due to molecular magnetic susceptibility Anita M. Orendt, Julio C. Facelli, Ronald J. Pugmire, David M. Grant | |
| 9:55 AM | Break | ||
| 10:10 AM | 184 | A working protocol for assignment of absolute configuration from UV-visible circular dichroism spectra and theoretical calculations Andrew T. Pudzianowski | |
| 10:35 AM | 185 | Determination of absolute configurations of chiral molecules by spectroscopic measurements combined with Gaussian calculations Yanan He, Oliver J. McConnell, Lisa Nogle | |
| 11:00 AM | 186 | Comparison of Raman Optical Activity Spectral Measurements with Visible and Near-Infrared Laser Excitation Xiaolin Cao, Bruce E. Brinson, Meng Lu, James M. Tour, Naomi Halas, Rina K. Dukor, Laurence A. Nafie | |
| 11:25 AM | Concluding Remarks | ||
Back to The 38th Middle Atlantic Regional Meeting (June 4-7, 2006)