ABSTRACT

Basic Information

Abstract Number: 1230 - 3
Author Name: Laurence A Nafie - Syracuse University
Session Title: Pittsburgh Spectroscopy Award
Event Type: Awards
Event Title: Vibrational Optical Activity: A Mature New Field of Vibrational Spectroscopy

Presider Name:Singh Manocha
Affiliation:The Pittsburgh Conference

Date: Tuesday, March 19, 2013
Start Time: 02:10 PM (Slot #3)
Location: 114

Abstract Content

Both IR and Raman forms of vibrational optical activity (VOA) were discovered experimentally nearly 40 years ago [1]. The IR form is vibrational circular dichroism (VCD) and the Raman form is Raman optical activity (ROA). For the first 20 years of VOA, VCD and ROA passed through a period of gradual growth spearheaded by a few academic laboratories. Then in mid-1990s two developments occurred for VCD followed a few years later for ROA. These were the commercial availability of instrumentation for measurements and software for calculations. The comparison of measured and calculated VOA yields insights into the structure and conformation of chiral molecules. In the past 15 to 20 years VOA has undergone a period of rapid growth and maturation. Hundreds of scientists in both academic laboratories and pharmaceutical companies now use VOA on a regular basis to explore its depth of molecular information and to solve stereochemistry problems of practical importance. Academic labs use VOA primarily to determine the conformation of biological molecules and to explore the effects of solvents and anharmonicity using computed VOA. Pharmaceutical companies use VOA to determine the absolute configuration of new chiral drug substances and to probe the higher order structure of biopharmaceutical molecules. In this presentation, the extent of the routine use of VCD to determine absolute configuration of pharmaceutical and natural product molecules willl be described as well as the use of VCD to reveal the underlying supramolecular chiral structure of amyloid fibrils of interest in relation to the incidence of neurological diseases.

[1] Laurence A. Nafie, Vibrational Optical Activity: Principles and Applications, John Wiley & Sons, Ltd., Chichester, 2011.
[2] Yanan He, Bo Wang, Rina K. Dukor and Laurence A. Nafie, Appl. Spectrosc. 65, 699-723 (2011). [3] Dmitry Kurouski, Xuefang Lu, Rina K. Dukor, Laurence A. Nafie and Igor K. Lednev, Chem Comm. 48, 2837-2939 (2012).