Citation: YE Chuan-Xiang, MA Hui-Li, LIANG Wan-Zhen. Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation[J]. Acta Physico-Chimica Sinica, ;2016, 32(1): 301-312. doi: 10.3866/PKU.WHXB201512112 shu

Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation

1.
1 Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China;
2.
2 Department of Chemistry, Tsing University, Beijing 100084, P. R. China;
3.
3 Department of Chemistry, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Corresponding author: LIANG Wan-Zhen,
Received Date: 15 October 2015
Available Online: 10 December 2015
Fund Project: 国家自然科学基金(21373163,21290193,21573177)资助项目 (21373163,21290193,21573177)

The experimentally-measured two-photon absorption (TPA) spectra of fluorescent proteins (FPs) show quite different characteristics with one-photon absorption (OPA) spectra in both the low- and high-frequency regions. To reveal the mechanism that results in the discrepancies between OPA and TPA spectra, and to obtain the fundamental structure-property relationships of FPs, here we conduct a theoretical study of OPA and TPA properties of three FP chromophores, including a neutral chromophore in enhanced cyan fluorescent protein (ECFP) and two anionic FP chromophores in DsRed2 and TagRFP. Both the pure electronic and vibrationally-resolved TPA spectra have been calculated. The calculated spectra were found to be highly dependent on the density functional theory exchange-correlation functional used. The experimental spectral lineshapes of vibronic spectra can be well produced when the Franck- Condon (FC) scattering and Herzberg-Teller (HT) vibronic coupling effects were taken into account and the structure parameters produced by CAM-B3LYP were applied in the theoretical calculations. The HT effects affect the low-frequency absorption bands corresponding to the electronic transition from S₀ to S₁ for two anionic chromophores, leading to a blue-shift of the TPA maximum relative to OPA maximum, while the HT effect is insignificant in the higher-frequency region of the TPA spectra. The intramolecular charge-transfer character of higher-lying excited states explains why the TPA spectra in the higher-frequency region are much stronger than those in the low-frequency region.
- Two-photon absorption,
- Fluorescent protein chromophore,
- Vibronic spectrum,
- Time-dependent density functional theory
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