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Article: Computational aspects of anthocyanidins and anthocyanins: A review

Sinopoli, Alessandro / Calogero, Giuseppe / Bartolotta, Antonio

Food chemistry. 2019 Nov. 01, v. 297

2019

Abstract: Anthocyanins and anthocyanidins are polyphenolic compounds, responsible for the red and blue colours in several fruits, flowers, and leaves. Their colorant properties, bioavailability and antioxidant activity, made anthocyanins and anthocyanidins largely ...

Abstract	Anthocyanins and anthocyanidins are polyphenolic compounds, responsible for the red and blue colours in several fruits, flowers, and leaves. Their colorant properties, bioavailability and antioxidant activity, made anthocyanins and anthocyanidins largely adopted in food and pharmaceutical industries. In this body of work, we firstly introduced structure, photophysical properties, co-pigmentation, antioxidant properties, glycosylation and complexation of anthocyanins and anthocyanidins. Secondly, we reported the computational methods adopted and the main theoretical results involving either anthocyanins and anthocyanidins, ranging from the first theoretical investigation on the structure of flavylium ions to the most recent studies on anthocyanins adsorbed on TiO2. We reviewed the computational contributions to the description of molecular properties of anthocyanins and anthocyanidins, giving a particular attention to the geometries, the spectroscopic features and the complexation properties of such molecules. Nowadays, theoretical calculations represent an essential methodology to understand and predict the chemical and physical properties of anthocyanins and their derivates.
Keywords	anthocyanidins ; anthocyanins ; antioxidant activity ; bioavailability ; color ; computational methodology ; dyes ; flowers ; food industry ; fruits ; geometry ; glycosylation ; ions ; leaves ; pharmaceutical industry ; polyphenols ; spectral analysis ; titanium dioxide
Language	English
Dates of publication	2019-1101
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	243123-3
ISSN	1873-7072 ; 0308-8146
ISSN (online)	1873-7072
ISSN	0308-8146
DOI	10.1016/j.foodchem.2019.05.172
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Computational aspects of anthocyanidins and anthocyanins: A review.

Sinopoli, Alessandro / Calogero, Giuseppe / Bartolotta, Antonio

Food chemistry

2019 Volume 297, Page(s) 124898

Abstract	Anthocyanins and anthocyanidins are polyphenolic compounds, responsible for the red and blue colours in several fruits, flowers, and leaves. Their colorant properties, bioavailability and antioxidant activity, made anthocyanins and anthocyanidins largely adopted in food and pharmaceutical industries. In this body of work, we firstly introduced structure, photophysical properties, co-pigmentation, antioxidant properties, glycosylation and complexation of anthocyanins and anthocyanidins. Secondly, we reported the computational methods adopted and the main theoretical results involving either anthocyanins and anthocyanidins, ranging from the first theoretical investigation on the structure of flavylium ions to the most recent studies on anthocyanins adsorbed on TiO
MeSH term(s)	Adsorption ; Anthocyanins/analysis ; Anthocyanins/chemistry ; Antioxidants/chemistry ; Glycosylation ; Pigmentation ; Quantum Theory ; Solar Energy
Chemical Substances	Anthocyanins ; Antioxidants
Language	English
Publishing date	2019-05-24
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	243123-3
ISSN	1873-7072 ; 0308-8146
ISSN (online)	1873-7072
ISSN	0308-8146
DOI	10.1016/j.foodchem.2019.05.172
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Article ; Online: Development of dye-sensitized solar cells using pigment extracts produced by Talaromyces atroroseus GH2.

Tropea, Alessia / Spadaro, Donatella / Trocino, Stefano / Giuffrida, Daniele / Salerno, Tania Maria Grazia / Ruiz-Sanchez, Juan Pablo / Montañez, Julio / Morales-Oyervides, Lourdes / Dufossé, Laurent / Mondello, Luigi / Calogero, Giuseppe

Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology

2024

Abstract: The identification of more efficient, clean, secure, and competitive energy supply is necessary to align with the needs of sustainable devices. For this reason, a study for developing innovative dye-sensitized solar cells (DSSCs) based on microbial ... ...

Abstract	The identification of more efficient, clean, secure, and competitive energy supply is necessary to align with the needs of sustainable devices. For this reason, a study for developing innovative dye-sensitized solar cells (DSSCs) based on microbial pigments is reported starting from Talaromyces atroroseus GH2. The fungus was cultivated by fermentation and the extracellular pigment extract was characterized by HPLC-DAD-ESI-MS analyses. The most abundant compound among the 22 azaphilone-type pigments identified was represented by PP-O. The device's behavior was investigated in relation to electrolyte and pH for verifying the stability on time and the photovoltaic performance. Devices obtained were characterized by UV-vis measurements to verify the absorbance intensity and transmittance percentage. Moreover, photovoltaic parameters through photo-electrochemical measurements (I-V curves) and impedance characteristics by Electrochemical Impedance Spectroscopy (EIS) were determined. The best microbial device showed a short-circuit current density (Jsc) of 0.69 mA/cm
Language	English
Publishing date	2024-04-21
Publishing country	England
Document type	Journal Article
ZDB-ID	2072584-X
ISSN	1474-9092 ; 1474-905X
ISSN (online)	1474-9092
ISSN	1474-905X
DOI	10.1007/s43630-024-00566-x
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Article ; Online: Mobilities of iodide anions in aqueous solutions for applications in natural dye-sensitized solar cells.

Cassone, Giuseppe / Calogero, Giuseppe / Sponer, Jiri / Saija, Franz

Physical chemistry chemical physics : PCCP

2018 Volume 20, Issue 18, Page(s) 13038–13046

Abstract: Dye-sensitized solar cells (DSSCs) composed of aqueous electrolytes represent an environmentally friendly, low-cost, and concrete alternative to standard DSSCs and typical solar cells. Although flammable and toxic organic-solvent-based electrolytes have ... ...

Abstract	Dye-sensitized solar cells (DSSCs) composed of aqueous electrolytes represent an environmentally friendly, low-cost, and concrete alternative to standard DSSCs and typical solar cells. Although flammable and toxic organic-solvent-based electrolytes have so far been employed more than simpler (iodide) aqueous solutions, recently recorded efficiencies of water-based DSSCs suggest a trend inversion in the near future. Here, we present a study, based on both experiments and ab initio molecular dynamics simulations, in which assessments on the efficiencies of three water electrolytes commonly employed in DSSCs (i.e., LiI, NaI, and KI) are reported. In particular, by atomistically tracing the ability of the iodides as charge carriers and by experimentally measuring the generated currents, we demonstrate that NaI aqueous solutions are more efficient electrolytes than LiI and KI - in descending order - in transporting electrons in DSSCs under bias. Monitoring the role played by the hydration shells of the ionic species under an electric field, we interpret, by first-principles, the various iodide mobilities. This finding, when combined with general considerations on the cation-induced effects on the TiO2 electronic structure, is able to account for the distinct efficiencies of the investigated electrolytes.
Language	English
Publishing date	2018-05-09
Publishing country	England
Document type	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/c8cp01155a
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Article: Solution-processed two-dimensional materials for next-generation photovoltaics

Bellani, Sebastiano / Bartolotta, Antonino / Agresti, Antonio / Calogero, Giuseppe / Grancini, Giulia / Di Carlo, Aldo / Kymakis, Emmanuel / Bonaccorso, Francesco

Chemical Society reviews. 2021 Nov. 1, v. 50, no. 21

2021

Abstract: In the ever-increasing energy demand scenario, the development of novel photovoltaic (PV) technologies is considered to be one of the key solutions to fulfil the energy request. In this context, graphene and related two-dimensional (2D) materials (GRMs), ...

Abstract	In the ever-increasing energy demand scenario, the development of novel photovoltaic (PV) technologies is considered to be one of the key solutions to fulfil the energy request. In this context, graphene and related two-dimensional (2D) materials (GRMs), including nonlayered 2D materials and 2D perovskites, as well as their hybrid systems, are emerging as promising candidates to drive innovation in PV technologies. The mechanical, thermal, and optoelectronic properties of GRMs can be exploited in different active components of solar cells to design next-generation devices. These components include front (transparent) and back conductive electrodes, charge transporting layers, and interconnecting/recombination layers, as well as photoactive layers. The production and processing of GRMs in the liquid phase, coupled with the ability to “on-demand” tune their optoelectronic properties exploiting wet-chemical functionalization, enable their effective integration in advanced PV devices through scalable, reliable, and inexpensive printing/coating processes. Herein, we review the progresses in the use of solution-processed 2D materials in organic solar cells, dye-sensitized solar cells, perovskite solar cells, quantum dot solar cells, and organic–inorganic hybrid solar cells, as well as in tandem systems. We first provide a brief introduction on the properties of 2D materials and their production methods by solution-processing routes. Then, we discuss the functionality of 2D materials for electrodes, photoactive layer components/additives, charge transporting layers, and interconnecting layers through figures of merit, which allow the performance of solar cells to be determined and compared with the state-of-the-art values. We finally outline the roadmap for the further exploitation of solution-processed 2D materials to boost the performance of PV devices.
Keywords	energy ; graphene ; liquids ; quantum dots ; solar energy
Language	English
Dates of publication	2021-1101
Size	p. 11870-11965.
Publishing place	The Royal Society of Chemistry
Document type	Article
ZDB-ID	1472875-8
ISSN	1460-4744 ; 0306-0012
ISSN (online)	1460-4744
ISSN	0306-0012
DOI	10.1039/d1cs00106j
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Article ; Online: Synthesis and Photophysics Characterization of Boronic Styril and Distyryl BODIPYs for Water-Based Dye-Sensitized Solar Cells.

Nastasi, Francesco / Mineo, Placido Giuseppe / Barichello, Jessica / La Ganga, Giuseppina / Di Marco, Gaetano / Calogero, Giuseppe / Cordaro, Massimiliano

Biomimetics (Basel, Switzerland)

2022 Volume 7, Issue 3

Abstract: In this study, two boronic acid BODIPYs are obtained through a microwave-assisted Knoevenagel reaction. The aim is to use them for the first time as dyes in a photosensitized solar cell (DSSC) to mimic chlorophyll photosynthesis, harvesting solar light ... ...

Abstract	In this study, two boronic acid BODIPYs are obtained through a microwave-assisted Knoevenagel reaction. The aim is to use them for the first time as dyes in a photosensitized solar cell (DSSC) to mimic chlorophyll photosynthesis, harvesting solar light and converting it into electricity. The microwave-assisted Knoevenagel reaction is a straightforward approach to extending the molecular conjugation of the dye and is applied for the first time to synthesize BODIPY's boronic acid derivatives. These derivatives have proved to be very useful for covalent deposition on titania. This work studies the photo-physical and electrochemical properties. Moreover, the photovoltaic performances of these two new dyes as sensitizers for DSSC are discussed. Experimental data show that both dyes exhibit photosensitizing activities in acetonitrile and water. In particular, in all the experiments, distyryl BODIPY was more efficient than styryl BODIPY. In this study, demonstrating the use of a natural component as a water-based electrolyte for boronic BODIPY sensitizers, we open new possibilities for the development of water-based solar cells.
Language	English
Publishing date	2022-08-11
Publishing country	Switzerland
Document type	Journal Article
ISSN	2313-7673
ISSN (online)	2313-7673
DOI	10.3390/biomimetics7030110
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Article ; Online: Solution-processed two-dimensional materials for next-generation photovoltaics.

Bellani, Sebastiano / Bartolotta, Antonino / Agresti, Antonio / Calogero, Giuseppe / Grancini, Giulia / Di Carlo, Aldo / Kymakis, Emmanuel / Bonaccorso, Francesco

Chemical Society reviews

2021 Volume 50, Issue 21, Page(s) 11870–11965

Abstract	In the ever-increasing energy demand scenario, the development of novel photovoltaic (PV) technologies is considered to be one of the key solutions to fulfil the energy request. In this context, graphene and related two-dimensional (2D) materials (GRMs), including nonlayered 2D materials and 2D perovskites, as well as their hybrid systems, are emerging as promising candidates to drive innovation in PV technologies. The mechanical, thermal, and optoelectronic properties of GRMs can be exploited in different active components of solar cells to design next-generation devices. These components include front (transparent) and back conductive electrodes, charge transporting layers, and interconnecting/recombination layers, as well as photoactive layers. The production and processing of GRMs in the liquid phase, coupled with the ability to "on-demand" tune their optoelectronic properties exploiting wet-chemical functionalization, enable their effective integration in advanced PV devices through scalable, reliable, and inexpensive printing/coating processes. Herein, we review the progresses in the use of solution-processed 2D materials in organic solar cells, dye-sensitized solar cells, perovskite solar cells, quantum dot solar cells, and organic-inorganic hybrid solar cells, as well as in tandem systems. We first provide a brief introduction on the properties of 2D materials and their production methods by solution-processing routes. Then, we discuss the functionality of 2D materials for electrodes, photoactive layer components/additives, charge transporting layers, and interconnecting layers through figures of merit, which allow the performance of solar cells to be determined and compared with the state-of-the-art values. We finally outline the roadmap for the further exploitation of solution-processed 2D materials to boost the performance of PV devices.
Language	English
Publishing date	2021-11-01
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	1472875-8
ISSN	1460-4744 ; 0306-0012
ISSN (online)	1460-4744
ISSN	0306-0012
DOI	10.1039/d1cs00106j
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Universal Fabrication of Highly Efficient Plasmonic Thin-Films for Label-Free SERS Detection.

Gullace, Sara / Montes-García, Verónica / Martín, Victor / Larios, David / Girelli Consolaro, Valentina / Obelleiro, Fernando / Calogero, Giuseppe / Casalini, Stefano / Samorì, Paolo

Small (Weinheim an der Bergstrasse, Germany)

2021 Volume 17, Issue 33, Page(s) e2100755

Abstract: The development of novel, highly efficient, reliable, and robust surface enhanced Raman scattering (SERS) substrates containing a large number of hot spots with programmed size, geometry, and density is extremely interesting since it allows the sensing ... ...

Abstract	The development of novel, highly efficient, reliable, and robust surface enhanced Raman scattering (SERS) substrates containing a large number of hot spots with programmed size, geometry, and density is extremely interesting since it allows the sensing of numerous (bio-)chemical species. Herein, an extremely reliable, easy to fabricate, and label-free SERS sensing platform based on metal nanoparticles (NPs) thin-film is developed by the layer-by-layer growth mediated by polyelectrolytes. A systematic study of the effect of NP composition and size, as well as the number of deposition steps on the substrate's performance, is accomplished by monitoring the SERS enhancement of 1-naphtalenethiol (532 nm excitation). Distinct evidence of the key role played by the interlayer (poly(diallyldimethylammonium chloride) (PDDA) or PDDA-functionalized graphene oxide (GO@PDDA)) on the overall SERS efficiency of the plasmonic platforms is provided, revealing in the latter the formation of more uniform hot spots by regulating the interparticle distances to 5 ± 1 nm. The SERS platform efficiency is demonstrated via its high analytical enhancement factor (≈10
MeSH term(s)	Gold ; Metal Nanoparticles ; Polyelectrolytes ; Spectrum Analysis, Raman ; Water
Chemical Substances	Polyelectrolytes ; Water (059QF0KO0R) ; Gold (7440-57-5)
Language	English
Publishing date	2021-07-21
Publishing country	Germany
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2168935-0
ISSN	1613-6829 ; 1613-6810
ISSN (online)	1613-6829
ISSN	1613-6810
DOI	10.1002/smll.202100755
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Article: The Golden Fig: A Plasmonic Effect Study of Organic-Based Solar Cells.

Barichello, Jessica / Mariani, Paolo / Matteocci, Fabio / Vesce, Luigi / Reale, Andrea / Di Carlo, Aldo / Lanza, Maurizio / Di Marco, Gaetano / Polizzi, Stefano / Calogero, Giuseppe

Nanomaterials (Basel, Switzerland)

2022 Volume 12, Issue 2

Abstract: An optimization work on dye-sensitized solar cells (DSSCs) based on both artificial and natural dyes was carried out by a fine synthesis work embedding gold nanoparticles in a ... ...

Abstract	An optimization work on dye-sensitized solar cells (DSSCs) based on both artificial and natural dyes was carried out by a fine synthesis work embedding gold nanoparticles in a TiO
Language	English
Publishing date	2022-01-14
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2662255-5
ISSN	2079-4991
ISSN	2079-4991
DOI	10.3390/nano12020267
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Article ; Online: Optically Transparent Gold Nanoparticles for DSSC Counter-Electrode: An Electrochemical Characterization.

Barichello, Jessica / Spadaro, Donatella / Gullace, Sara / Sinopoli, Alessandro / Calandra, Pietro / Irrera, Alessia / Matteocci, Fabio / Calogero, Giuseppe / Caramori, Stefano / Bignozzi, Carlo Alberto

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 13

Abstract: A gold nanoparticles transparent electrode was realized by chemical reduction. This work aims to compare the transparent gold nanoparticles electrode with a more commonly utilized gold-film-coated electrode in order to investigate its potential use as ... ...

Abstract	A gold nanoparticles transparent electrode was realized by chemical reduction. This work aims to compare the transparent gold nanoparticles electrode with a more commonly utilized gold-film-coated electrode in order to investigate its potential use as counter-electrode (CE) in dye-sensitized solar cells (DSSCs). A series of DSSC devices, utilizing I
Language	English
Publishing date	2022-06-29
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27134178
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