AI Article Synopsis
- The study focuses on one-photon absorption and circular dichroism in three compounds: fenchone, camphor, and 3-methylcyclopentanone (3MCP).
- The results indicate that the transitions considered are weakly allowed, leading to significant anisotropies and necessitating the inclusion of non-Condon effects in theoretical models.
- Experimental data for 3MCP reveals that Herzberg-Teller corrections are essential to align theoretical predictions with observed features, underscoring the role of vibrational factors in electronic circular dichroism dynamics.
Article Abstract
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.
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| http://dx.doi.org/10.1002/cphc.202400898 | DOI Listing |
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