Vibrational circular dichroism spectra of proline in water at different pH values

Drost, Deborah A.; Merten, Christian

doi:10.1039/d4cp01768d

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01768d

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Vibrational circular dichroism spectra of proline in water at different pH values

Deborah A. Drost,

Christian Merten

Abstract: Recording VCD spectra of aqueous solution is a particular challenge as water is a strong infrared absorber. Likewise, the computational analysis of VCD spectra by means of DFT-based spectra calculations...

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

Bloino,

Jähnigen,

Merten

2024

J. Phys. Chem. Lett.

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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, cryospectroscopic 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.

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

Bloino,

Jähnigen,

Merten

2024

J. Phys. Chem. Lett.

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show abstract

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Vibrational circular dichroism spectra of proline in water at different pH values

Abstract: Recording VCD spectra of aqueous solution is a particular challenge as water is a strong infrared absorber. Likewise, the computational analysis of VCD spectra by means of DFT-based spectra calculations...

Cited by 1 publication

References 38 publications

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

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

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