Marco Marazzi

Universidad de Alcalá

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Antonio Monari

Centre National de la Recherche Scientifique

Cristina García‐Iriepa

Universidad de Alcalá

Luis Manuel Frutos

Universidad de Alcalá

Antonio Francés‐Monerris

Universitat de València

Mariachiara Pastore

Université de Lorraine

Diego Sampedro

Universidad de La Rioja

Cécilia Hognon

Centre National de la Recherche Scientifique

Tom Miclot

Czech Academy of Sciences, J. Heyrovský Institute of Physical Chemistry

Giampaolo Barone

University of Palermo

Hugo Gattuso

University of Liège

Cooperative Institutions

Centre National de la Recherche Scientifique

Université de Lorraine

Istituto Nazionale di Fisica Nucleare

Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati

Universidad de Alcalá

University of Milan

Laboratoire de Chimie Théorique

Universidad de La Rioja

Commissariat à l'Énergie Atomique et aux Énergies Alternatives

Laboratoire de Physique et Chimie Théoriques

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Photochemistry and photophysics of chemical and biologically relevant systems: mechanisms, dynamics and methodologies

Marco Marazzi

El proyecto presentado en esta Tesis se basa en la aplicacion y desarrollo de metodos teoricos y computacionales con el fin de describir la fotoquimica y la fotofisica de compuestos moleculares quimicos y de relevancia biologica. Mas detalladamente, se lograron los siguientes objetivos: i.Aplicacion de la metodologia CASPT2//CASSCF al estudio de un modelo de la conformacion giro-beta, formado por dos glicinas enlazadas a traves de un enlace de hidrogeno. Se consiguieron calcular los caminos de minima energia encontrados a partir de la irradiacion UV que permiten finalmente, la disipacion de la energia de excitacion como energia vibracional. ii.Aplicacion de la metodologia CASPT2//CASSCF/AMBER al estudio de mecanismos de fotoestabilidad en la proteina gamma-B-cristalina, que forma (junto con otras proteinas cristalinas) el cristalino del ojo humano. Especialmente, se destaca el papel que puede jugar el elemento denominado Tyrosine corner, una parte seleccionada de la cadena proteica que permite un giro de aproximadamente 180? a traves de un enlace de hidrogeno entre la cadena principal y el grupo lateral de una tirosina. iii.Desarrollo de un metodo de determinacion cuantitativa de la energia de excitacion de un cromoforo con diferente sustitucion, en el caso de que la sustitucion quimica afecte al cromoforo solo a nivel estructural y no a la naturaleza electronica del estado excitado considerado. iv.Tratamiento de los efectos del entorno sobre un interruptor molecular inducido por luz, como fuerzas externas que actuan en los dos extremos del cromoforo. En el caso del azobenceno (uno de los interruptores moleculares inducidos por luz mas empleado), los isomeros cis y trans muestran una fotosensibilidad considerable respecto a las fuerzas aplicadas, permitiendo la modulacion de la longitud de onda del maximo de absorcion.

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Cover Feature: Rationalizing Photo‐Triggered Hydrogen Evolution Using Polypyridine Cobalt Complexes: Substituent Effects on Hexadentate Chelating Ligands (ChemSusChem 8/2021)

ChemSusChem (2021)

Fiorella Lucarini David Bongni Philippe Schiel Gabriele Bevini Elisabetta Benazzi

The Cover Feature shows the structure–activity relationship of a family of heptacoordinate CoII complexes for light-triggered H2 evolution. The complexes present a ligand scaffold including bipyridines and pyridines moieties functionalized with either electron-donating or electron-withdrawing groups. Results show that position plays a predominant role with respect to the electronic effect of the substituents. More information can be found in the Full Paper by F. Lucarini et al.

Feature (linguistics)

Polar effect

10.1002/cssc.202100610

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Citations (1)

Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene

Advanced Sustainable Systems (2022)

Martina Nucci Alejandro Núñez Luis Manuel Frutos Marco Marazzi

Abstract Molecular solar‐thermal systems (MOST) have emerged in these last years as a novel concept to store solar light. They rely on two state molecular switches that can absorb a photon to convert the initial state A to a higher‐in‐energy state B. The chemical energy stored by B can be then released to reconstitute A. Although simple in its principle, an optimal MOST needs to satisfy several requirements: incoming photon energy in the solar spectrum range, high photoreaction quantum yield, high storage density, no degradation. The first challenge is therefore the search for molecular switches that accomplish all such properties. Until now, trial‐and‐error experiments have been performed, led by physicochemical intuition. The result is that most of the initially proposed switches have been abandoned in favor of the preferred norbornadiene/quadricyclane system, together with its derivatives. Nevertheless, most of the solar spectrum is still out of the MOST absorption region, hence requiring novel approaches. Here, it is shown how mechanochemistry can be applied to improve the principally desired characteristics of a MOST: photon absorption energy, storage energy, and thermal B‐to‐A energy barrier. It is especially shown how azobenzene—a paradigmatic photoswitch still attracting much attention—can be proposed, within certain limits, as a MOST when applying external forces.

Quadricyclane

Photoswitch

Mechanochemistry

Molecular switch

Azobenzene

10.1002/adsu.202200097

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Citations (7)

A Predictive Screening Tool to Evaluate the Efficiency of Z/E Photoisomerizable Molecular Switches

Research Square (Research Square) (2024)

Marco Marazzi Cristina García‐Iriepa Luis Manuel Frutos

Abstract The evaluation of the Z/E photoisomerization efficiency is an essential task to design novel photoactive molecular devices based on this type of photoreactivity. In this study, a predictive tool to screen the photoinduced Z/E isomerization efficiency of molecular switches is presented, based on three key properties: i) structure of the ground state minimum, ii) nature of the electronic transition populating the optically bright state, and iii) the presence of crossings between the optically bright state and the one lower in energy. Our methodology allows to calculate these properties by few and computationally affordable calculations, enabling the computational screening of large sets of potential photoswitches. After presenting the formal aspects, the tool is applied to model systems of paradigmatic classes of photoswitches (retinal, green fluorescent protein, hemithioindigo, chiroptical, and stilbene compounds), including novel derivatives. A comparison with the available experimental data is performed to validate our approach.

10.21203/rs.3.rs-4316640/v1

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From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents

Scientific Reports (2016)

Hugo Gattuso Vanessa Besancenot Stéphanie Grandemange Marco Marazzi Antonio Monari

Abstract We report a molecular modeling study, coupled with spectroscopy experiments, on the behavior of two well known organic dyes, nile blue and nile red, when interacting with B-DNA. In particular, we evidence the presence of two competitive binding modes, for both drugs. However their subsequent photophysical behavior is different and only nile blue is able to induce DNA photosensitization via an electron transfer mechanism. Most notably, even in the case of nile blue, its sensitization capabilities strongly depend on the environment resulting in a single active binding mode: the minor groove. Fluorescence spectroscopy confirms the presence of competitive interaction modes for both sensitizers, while the sensitization via electron transfer, is possible only in the case of nile blue.

Nile red

Nile blue

Nile delta

West Nile virus

10.1038/srep28480

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Citations (30)

NEW PERSPECTIVES FOR "ON THE FLY" EXCITED STATE DYNAMICS: LOCAL SCALING OF THE CASSCF//CASPT2 GRADIENT IN A RHODOPSIN MODEL

Marco Marazzi Massimo Olivucci Obis Castaño Luis Manuel Frutos

Dynamics

On the fly

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Status of the STAR Project

7th International Particle Accelerator Conference (IPAC'16), Busan, Korea, May 8-13, 2016 (2016)

A. Bacci Raffaele G. Agostino David Alesini Riccardo Barberis M. Bellaveglia

Star (game theory)

10.18429/jacow-ipac2016-tupow004

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Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes

The Journal of Physical Chemistry C (2016)

Haydar Taylan Turan Yiğitcan Eken Marco Marazzi Mariachiara Pastore Vi̇ktorya Avi̇yente

Linear and nonlinear optical properties of a series of bis(E-dimesitylborylethenyl)-substituted arenes have been modeled by high-level computational protocols. The former compounds show a remarkable interest as infrared two-photon absorbers and hence may be used in the field of optical active and smart materials or for energy storage purposes. Excited state topologies, absorption and emission spectra, excited state metrics, natural transition orbitals and two-photon absorption cross-section of a series of chromophores have been computed by means of density functional theory (DFT) and time-dependent DFT (TD-DFT). An extended benchmark test on the performance of different functionals had been performed. Dynamic and vibronic effects on absorption and emission spectra have been taken into account by sampling the conformational space by means of Wigner distribution and the former have been evidenced as rather important in order to recover absorption maxima and spectral band shape. Important infrared two photon absorption cross sections involving transitions to the second excited state have been observed. In particular, thiophene bridges have been evidenced as the most beneficial to increase TPA efficiency leading to cross-section exceeding 1000 GM.

Two-Photon Absorption

Absorption cross section

Chromophore

10.1021/acs.jpcc.6b05493

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Citations (34)

Photophysics of chlorin e6: from one- and two-photon absorption to fluorescence and phosphorescence

RSC Advances (2017)

Hugo Gattuso Antonio Monari Marco Marazzi

Linear and non-linear optical properties of a known photosensitizer producing singlet oxygen, chlorin e6, have been studied, including dynamics effects.

Chlorin

10.1039/c6ra28616j

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Citations (46)

CCDC 1978031: Experimental Crystal Structure Determination

The Cambridge Structural Database (2020)

Tahani A. C. A. Bayrakdar Fady Nahra J. Davis Mohan M. Gamage Burjor Captain

10.5517/ccdc.csd.cc24d9gb

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