Quantitative evaluation of IR and corresponding VCD spectra

Thomas G. Mayerhöfer; Ankit Singh; Jer-Shing Huang; Christoph Krafft; Jürgen Popp

doi:10.1117/12.3000443

13 March 2024 Quantitative evaluation of IR and corresponding VCD spectra

Thomas G. Mayerhöfer, Ankit Singh, Jer-Shing Huang, Christoph Krafft, Jürgen Popp

Proceedings Volume PC12839, Biomedical Vibrational Spectroscopy 2024: Advances in Research and Industry; PC128390Q (2024) https://doi.org/10.1117/12.3000443
Event: SPIE BiOS, 2024, San Francisco, California, United States

Abstract

Contemporary literature lacks a classical explanation for the infrared and vibrational circular dichroism (VCD) spectra of chiral molecules. VCD spectra are primarily used to determine the absolute configuration of a chiral molecule by comparing experimental data with quantum mechanical calculations. However, classical treatments of IR and VCD spectra can offer some insights, such as the observation that the area of all bands of wavenumber-normalized absorbance above zero must be equal to the area below zero. Advanced techniques like dispersion analysis, which uses wave optics and dispersion theory, can be used to analyze the spectra of chiral substances.

Conference Presentation

Citation Download Citation

Thomas G. Mayerhöfer, Ankit Singh, Jer-Shing Huang, Christoph Krafft, and Jürgen Popp "Quantitative evaluation of IR and corresponding VCD spectra", Proc. SPIE PC12839, Biomedical Vibrational Spectroscopy 2024: Advances in Research and Industry, PC128390Q (13 March 2024); https://doi.org/10.1117/12.3000443

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