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手性酮中弱允许电子跃迁的各向异性因子光谱。

Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones.

作者信息

Kerber Leon A, Kreuz Oliver, Ring Tom, Braun Hendrike, Berger Robert, Reich Daniel M

机构信息

Dahlem Center for Complex Quantum Systems and Fachbereich Physik, Freie Universität Berlin, D-14195, Berlin, Germany.

Fachbereich Chemie, Philipps-Universität Marburg, D-35032, Marburg, Germany.

出版信息

Chemphyschem. 2025 Mar 15;26(6):e202400898. doi: 10.1002/cphc.202400898. Epub 2025 Feb 4.

DOI:10.1002/cphc.202400898
PMID:39714980
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11913471/
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.

摘要

报道了对葑酮、樟脑和3-甲基环戊酮（3MCP）的A带跃迁的单光子吸收、电子圆二色性和各向异性因子光谱的量子化学计算。虽然跃迁仅具有弱允许性质导致相对较大的各向异性，但对这种跃迁的吸收进行适当的理论描述需要考虑非康登效应。我们给出了3MCP在液相中的各向异性实验数据，并表明相应的赫兹伯格-泰勒校正对于再现主要实验特征至关重要。用我们的综合理论模型获得的结果突出了振动自由度的重要性，为更深入理解电子圆二色性中的动力学铺平了道路。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/6bc3efd4a44a/CPHC-26-e202400898-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/e0762252494e/CPHC-26-e202400898-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/4cba01612f5b/CPHC-26-e202400898-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/b6c50c8c4a2d/CPHC-26-e202400898-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/c2216b6ec16a/CPHC-26-e202400898-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/777c138a23b8/CPHC-26-e202400898-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/ebe5cafbe512/CPHC-26-e202400898-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/6bc3efd4a44a/CPHC-26-e202400898-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/e0762252494e/CPHC-26-e202400898-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/4cba01612f5b/CPHC-26-e202400898-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/b6c50c8c4a2d/CPHC-26-e202400898-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/c2216b6ec16a/CPHC-26-e202400898-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/777c138a23b8/CPHC-26-e202400898-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/ebe5cafbe512/CPHC-26-e202400898-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3342/11913471/6bc3efd4a44a/CPHC-26-e202400898-g003.jpg

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本文引用的文献

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Phys Chem Chem Phys. 2022 Apr 20;24(16):9286-9297. doi: 10.1039/d1cp05239j.
2
Self-referencing circular dichroism ion yield measurements for improved statistics using femtosecond laser pulses.
Rev Sci Instrum. 2021 Mar 1;92(3):033001. doi: 10.1063/5.0036344.
3
High-Resolution Absorption and Electronic Circular Dichroism Spectra of (R)-(+)-1-Phenylethanol. Confident Interpretation Based on the Synergy between Experiments and Computations.(R)-(+)-1-苯乙醇的高分辨率吸收光谱和电子圆二色光谱。基于实验与计算协同作用的可靠解读
Chemphyschem. 2018 Mar 19;19(6):715-723. doi: 10.1002/cphc.201701254. Epub 2018 Feb 16.
4
Solvation dependence observed in the electronic dissymmetry factor spectra: how much information are we missing by analyzing the circular dichroism spectra alone?在电子不对称因子光谱中观察到的溶剂化依赖性：仅通过分析圆二色光谱我们遗漏了多少信息？
Phys Chem Chem Phys. 2016 May 18;18(20):13912-7. doi: 10.1039/c6cp01247g.
5
Coherent Control of Bond Making.键形成的相干控制
Phys Rev Lett. 2015 Jun 12;114(23):233003. doi: 10.1103/PhysRevLett.114.233003. Epub 2015 Jun 10.
6
Laser mass spectrometry with circularly polarized light: circular dichroism of cold molecules in a supersonic gas beam.圆偏振光激光质谱法：超声速气体束中冷分子的圆二色性
Chemphyschem. 2014 Sep 15;15(13):2762-7. doi: 10.1002/cphc.201402270. Epub 2014 Jul 8.
7
Similarity in dissymmetry factor spectra: a quantitative measure of comparison between experimental and predicted vibrational circular dichroism.不对称因子谱的相似性：实验与预测振动圆二色性之间比较的定量度量。
J Phys Chem A. 2013 Apr 25;117(16):3377-86. doi: 10.1021/jp401079s. Epub 2013 Apr 12.
8
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Anal Bioanal Chem. 2013 Sep;405(22):6913-24. doi: 10.1007/s00216-012-6666-3. Epub 2013 Feb 22.
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