Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature
- Publication Type:
- Journal Article
- Citation:
- Physical Chemistry Chemical Physics, 2014, 16 (6), pp. 2323 - 2330
- Issue Date:
- 2014-02-14
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| Filename | Description | Size | |||
|---|---|---|---|---|---|
 | pccp14-rckrfk14-ether.pdf | Published Version | 1.4 MB |
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Simultaneously measured absorption (ABS) and magnetic circular dichroism (MCD) spectra of the Q-bands of chlorophyll-a (Chl-a) in ether over 150-186 K reveal that the species that forms at low temperature is a chlorophyll hydrate rather than a diether complex. We have recently proposed a new assignment paradigm for the spectra of chlorophillides which, for the first time, quantitatively accounts for a wide range of observed data. Observations performed at low temperature in ether have historically been very important for the interpretation of the spectra of Chl-a. While our assignment for this system initially anticipated only small spectral changes as the temperature is lowered, significant changes are known to occur. Extensive CAM-B3LYP time-dependent density-functional theory (TD-DFT) calculations verify that the observed spectra of the hydrated species conforms to expectations based on our new assignment, as well as supporting the feasibility of the proposed hydration reactions. © 2014 the Owner Societies.
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