After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations

• Published in: The journal of physical chemistry letters 2024-08, Vol.15 (34), p.8813-8828
• Main Authors: Bloino, Julien, Jähnigen, Sascha, Merten, Christian
• Format: Article
• Language: English
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.4c01700

VCD research continues to thrive, driven by ongoing experimental and theoretical advances. Modern studies deal with increasingly complex samples featuring weak intermolecular interactions and shallow potential energy surfaces. Likewise, the combination of VCD measurements with, for instance, cryo-spectroscopic techniques has significantly increased their sensitivity. The extent to which such modern measurements enhance the informative value of VCD depends significantly on the quality of the theoretical models, which must adequately account for anharmonicity, solvation and molecular dynamics. We herein discuss how experimental advancements engage in a stimulating interplay with recent theoretical developments, pursuing either the static or the dynamic computational route. Both paths have their own strengths and limitations, each addressing fundamentally different problems. We give an outlook on future challenges of VCD research, including the possibility to combine static and dynamic approaches to obtain a full picture of the sample.