Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments

Abstract The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means. Then the Optoelectronic properties and interaction of chlorophyll-carotenoid complexes are ana...

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Autor principal:	Ruby Srivastava
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f82a58b860a5493fbc83d33a0457068f
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spelling	oai:doaj.org-article:f82a58b860a5493fbc83d33a0457068f2021-12-02T15:33:24ZPhysicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments10.1038/s41598-021-97747-w2045-2322https://doaj.org/article/f82a58b860a5493fbc83d33a0457068f2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97747-whttps://doaj.org/toc/2045-2322Abstract The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means. Then the Optoelectronic properties and interaction of chlorophyll-carotenoid complexes are analysed by TDDFT and IGMPLOT. Global reactivity descriptors for carotenoids and chlorophyll (Chla, Chlb) are calculated via conceptual density functional theory (CDFT). The higher HOMO–LUMO (HL) gap indicated structural stability of carotenoid, chlorophyll and chlorophyll-carotenoid complexes. The chemical hardness for carotenoids and Chlorophyll is found to be lower in the solvent medium than in the gas phase. Results showed that carotenoids can be used as good reactive nucleophile due to lower µ and ω. As proton affinities (PAs) are much lower than the bond dissociation enthalpies (BDEs), it is anticipated that direct antioxidant activity in these carotenoids is mainly due to the sequential proton loss electron transfer (SPLET) mechanism with dominant solvent effects. Also lower PAs of carotenoid suggest that antioxidant activity by the SPLET mechanism should be a result of a balance between proclivities to transfer protons. Reaction rate constant with Transition-State Theory (TST) were estimated for carotenoid-Chlorophyll complexes in gas phase. Time dependent Density Functional Theory (TDDFT) showed that all the chlorophyll (Chla, Chlb)–carotenoid complexes show absorption wavelength in the visible region. The lower S1–T1 adiabatic energy gap indicated ISC transition from S1 to T1 state.Ruby SrivastavaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ruby Srivastava Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
description	Abstract The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means. Then the Optoelectronic properties and interaction of chlorophyll-carotenoid complexes are analysed by TDDFT and IGMPLOT. Global reactivity descriptors for carotenoids and chlorophyll (Chla, Chlb) are calculated via conceptual density functional theory (CDFT). The higher HOMO–LUMO (HL) gap indicated structural stability of carotenoid, chlorophyll and chlorophyll-carotenoid complexes. The chemical hardness for carotenoids and Chlorophyll is found to be lower in the solvent medium than in the gas phase. Results showed that carotenoids can be used as good reactive nucleophile due to lower µ and ω. As proton affinities (PAs) are much lower than the bond dissociation enthalpies (BDEs), it is anticipated that direct antioxidant activity in these carotenoids is mainly due to the sequential proton loss electron transfer (SPLET) mechanism with dominant solvent effects. Also lower PAs of carotenoid suggest that antioxidant activity by the SPLET mechanism should be a result of a balance between proclivities to transfer protons. Reaction rate constant with Transition-State Theory (TST) were estimated for carotenoid-Chlorophyll complexes in gas phase. Time dependent Density Functional Theory (TDDFT) showed that all the chlorophyll (Chla, Chlb)–carotenoid complexes show absorption wavelength in the visible region. The lower S1–T1 adiabatic energy gap indicated ISC transition from S1 to T1 state.
format	article
author	Ruby Srivastava
author_facet	Ruby Srivastava
author_sort	Ruby Srivastava
title	Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
title_short	Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
title_full	Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
title_fullStr	Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
title_full_unstemmed	Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
title_sort	physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/f82a58b860a5493fbc83d33a0457068f
work_keys_str_mv	AT rubysrivastava physicochemicalantioxidantpropertiesofcarotenoidsanditsoptoelectronicandinteractionstudieswithchlorophyllpigments
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Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments

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