Electronic and Vibrational Properties of Allene Carotenoids

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12310/22:43905050

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic and Vibrational Properties of Allene Carotenoids

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Electronic and Vibrational Properties of Allene Carotenoids

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

<a href="/cs/project/GX19-28323X" target="_blank" >GX19-28323X: Vztah mezi strukturou a funkcí karotenoidů: Nové cesty k řešení nezodpovězených otázek</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

1520-5215

Svazek periodika

126

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

813-824

Kód UT WoS článku

000757584200002

EID výsledku v databázi Scopus

2-s2.0-85124265578