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叶绿素 f 和叶绿素 a 的激发态频率以及通过 Franck-Condon 推进计算评估的位移。

Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations.

机构信息

Department of Life Sciences, Molecular Biophysics, Imperial College London, London SW7 2AZ, UK.

出版信息

Molecules. 2019 Apr 4;24(7):1326. doi: 10.3390/molecules24071326.

DOI:10.3390/molecules24071326
PMID:30987301
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6479460/
Abstract

We present ground and excited state frequency calculations of the recently discovered extremely red-shifted chlorophyll f. We discuss the experimentally available vibrational mode assignments of chlorophyll f and chlorophyll a which are characterised by particularly large downshifts of 13¹-keto mode in the excited state. The accuracy of excited state frequencies and their displacements are evaluated by the construction of Franck-Condon (FC) and Herzberg-Teller (HT) progressions at the CAM-B3LYP/6-31G(d) level. Results show that while CAM-B3LYP results are improved relative to B3LYP calculations, the displacements and downshifts of high-frequency modes are underestimated still, and that the progressions calculated for low temperature are dominated by low-frequency modes rather than fingerprint modes that are Resonant Raman active.

摘要

我们呈现了最近发现的极度红移叶绿素 f 的基态和激发态频率计算。我们讨论了叶绿素 f 和叶绿素 a 的实验可得到的振动模式分配，其特征在于激发态中 13¹-酮模式的特别大的位移。通过在 CAM-B3LYP/6-31G(d)水平构建 Franck-Condon (FC) 和 Herzberg-Teller (HT) 进展，评估了激发态频率及其位移的准确性。结果表明，虽然相对于 B3LYP 计算，CAM-B3LYP 的结果得到了改善，但高频模式的位移和下位移仍然被低估，并且计算的低温进展主要由低频模式主导，而不是共振拉曼活性的指纹模式。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/3b417b4509a2/molecules-24-01326-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/16188c69b8cb/molecules-24-01326-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/c26da7e3838a/molecules-24-01326-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/ef648a28fc84/molecules-24-01326-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/e302f6e8e266/molecules-24-01326-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/51742dada2ea/molecules-24-01326-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/abe755e51a83/molecules-24-01326-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/3b417b4509a2/molecules-24-01326-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/16188c69b8cb/molecules-24-01326-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/c26da7e3838a/molecules-24-01326-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/ef648a28fc84/molecules-24-01326-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/e302f6e8e266/molecules-24-01326-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/51742dada2ea/molecules-24-01326-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/abe755e51a83/molecules-24-01326-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/071a/6479460/3b417b4509a2/molecules-24-01326-g007.jpg

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