Quantitative Two-Dimensional Infrared (2D IR) Spectroscopy: Theoretical Development for General and Specific Cases

Abstract

A quantitative two-dimensional correlation analysis for various spectroscopic techniques is introduced. Normalization of the spectral intensities enables two-dimensional infrared (2D IR) spectroscopy to be used for quantitative purposes. As a result of the normalization, the correlation strengths are characterized by the dynamic parameters of the correlated spectral intensities. Relationships between the chemical species associated with peak positions in 2D IR spectra are characterized by both the magnitude and the sign of the correlation strength. The magnitude describes the degree of harmonization, while the sign shows the relationship between the dynamic behaviors of the correlated spectral intensities. The phase spectrum, which indicates the quantitative relationship among the dynamic behavior of the spectral intensities, is also introduced.