Anisotropy factor spectra for weakly allowed electronic transitions in chiral ketones

Quantum chemical calculations of one-photon absorption, electronic circular dichroism and anisotropy factor spectra for the A-band transition of fenchone, camphor and 3-methylcyclopentanone (3MCP) are reported. While the only weakly allowed nature of the transition leads to comparatively large aniso...

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Bibliographic Details
Published inarXiv.org
Main Authors Kerber, Leon A, Kreuz, Oliver, Ring, Tom, Braun, Hendrike, Berger, Robert, Reich, Daniel M
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 21.05.2024
Subjects
Anisotropy
Camphor
Dichroism
Ketones
Liquid phases
Photon absorption
Quantum chemistry
Spectra
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Summary:Quantum chemical calculations of one-photon absorption, electronic circular dichroism and anisotropy factor spectra for the A-band transition of fenchone, camphor and 3-methylcyclopentanone (3MCP) are reported. While the only weakly allowed nature of the transition leads to comparatively large anisotropies, a proper theoretical description of the absorption for such a transition requires to account for non-Condon effects. We present experimental data for the anisotropy of 3MCP in the liquid phase and show that corresponding Herzberg-Teller corrections are critical to reproduce the main experimental features. The results obtained with our comprehensive theoretical model highlight the importance of the vibrational degree of freedom, paving the way for a deeper understanding of the dynamics in electronic circular dichroism.
ISSN:2331-8422