Electronic and Vibrational Properties of Allene Carotenoids
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60077344%3A_____%2F22%3A00568731" target="_blank" >RIV/60077344:_____/22:00568731 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12310/22:43905050
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.1c09393" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.1c09393</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.1c09393" target="_blank" >10.1021/acs.jpca.1c09393</a>
Alternative languages
Result language
angličtina
Original language name
Electronic and Vibrational Properties of Allene Carotenoids
Original language description
Carotenoids are conjugated linear molecules built from the repetition of terpene units, which display a large structural diversity in nature. They may, in particular, contain several types of side or end groups, which tune their functional properties, such as absorption position and photochemistry. We report here a detailed experimental study of the absorption and vibrational properties of allene-containing carotenoids, together with an extensive modeling of these experimental data. Our calculations can satisfactorily explain the electronic properties of vaucheriaxanthin, where the allene group introduces the equivalent of one C=C double bond into the conjugated C=C chain. The position of the electronic absorption of fucoxanthin and butanoyloxyfucoxanthin requires long-range corrections to be found correctly on the red side of that of vaucheriaxanthin, however, these corrections tend to overestimate the effect of the conjugated and nonconjugated C=O groups in these molecules. We show that the resonance Raman spectra of these carotenoids are largely perturbed by the presence of the allene group, with the two major Raman contributions split into two components. These perturbations are satisfactorily explained by modeling, through a gain in the Raman intensity of the C=C antisymmetric stretching mode, induced by the presence of the allene group in the carotenoid C=C chain.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10610 - Biophysics
Result continuities
Project
<a href="/en/project/GX19-28323X" target="_blank" >GX19-28323X: Relation between structure and function of carotenoids: New pathways to answer unresolved questions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
126
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
813-824
UT code for WoS article
000757584200002
EID of the result in the Scopus database
2-s2.0-85124265578