Chem. & Biochem Seminar Series: Clyde A. Daly Jr.

The Department of Chemistry and Biochemistry hosts guest speaker Clyde A. Daly Jr., Assistant Professor of Chemistry at Haverford College. His topic will be "Development of Novel Spectroscopic Maps for Terminal Alkyne Containing Molecules."

This seminar will be preceded by a light reception at 4:30 pm in the David Love Lounge.

Sponsored by the Luke E. Steiner Lecture Fund.

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Abstract:

A spectroscopic map is an empirical relationship between a vibrational probe group’s environment in a molecular dynamics simulation and the quantum mechanical frequency of that vibration. Molecules containing terminal alkynes are an exciting but under-explored class of vibrational probes. Building a spectroscopic map will enable the calculation of Raman spectra from molecular dynamics simulations. These Raman spectra can be compared to experimental measurements and indicate areas of improvement for force fields or provide the connection needed to use the molecular dynamics simulation to explain anomalous experimental results. In this work, we outline our recent work towards developing such a map.