Unexpected red shift of C-H vibrational band of Methyl benzoate

TL;DR

This paper investigates the unexpected red shift in the C-H vibrational band of Methyl benzoate, emphasizing the importance of multidimensional potential energy surfaces in anharmonic vibrational spectra calculations for biological molecules.

Contribution

It highlights the significance of multidimensional potential energy surfaces in accurately interpreting anharmonic vibrational spectra, specifically explaining the red shift in Methyl benzoate.

Findings

Red shift observed in C-H vibrational band of Methyl benzoate

Multidimensional potential energy surfaces improve spectral interpretation

Anharmonic calculations explain spectral anomalies

Abstract

The C-H vibrational bands become more and more important in the structural determination of biological molecules with the development of CARS microscopy and 2DIR spectroscopy. Due to the congested pattern, near degeneracy, and strong anharmonicity of the C-H stretch vibrations, assignment of the C-H vibrational bands are often misleading. Anharmonic vibrational spectra calculation with multidimensional potential energy surface interprets the C-H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational spectra calculation and discuss the unexpected red shift of C-H vibrational band of Methyl benzoate.