Francesco TALOTTA - Soutenance en cours de traitement

Adresse Professionnelle
Laboratoire de Physique et Chimie Théoriques - UMR CNRS 7019 UNIVERSITE de LORRAINE Institut de Chimie, Physique et Matériaux 1 Bd Arago, BP 95823, 57078 METZ Cedex 3, FRANCE. Tel. (+33) 03.72.74.92.00 57000
METZ FRANCE
francesco_talotta@hotmail.com

Expérience professionnelle :
Fonctionnaire
Domaine d'activité : Chimie et Physique Théorique
Type de contrat : Enseignant Chercheur
Fonction exercée : Intitulé de la fonction
Secteur d'emploi : Université, Etablissement d'enseignement supérieur
Unité de recherche ou entreprise : Universté de Lorraine https://lpct.univ-lorraine.fr/
Metz - FRANCE

Doctorat Physico-Chimie Théorique

Thèse soutenue le 21 décembre 2018 - Université de Toulouse

Ecole doctorale : SDM - SCIENCES DE LA MATIERE - Toulouse

Sujet : Excited-state mechanisms and dynamics of the ruthenium nitrosyl complex trans-[RuCl(NO)(Py)4]2+

Mots-clés de la thèse : photodinamique,ruthenium,complexes,,

Direction de thèse : Martial BOGGIO-PASQUA

Co-direction de thèse : Leticia GONZáLEZ

Cotutelle Vienna University AUTRICHE
Descriptif : Ruthenium nitrosyl complexes have found utility in a variety of applications, such as optical switches and data storage, or medicine. Depending on the ancillary ligands, environment, and irradiation wavelength, these complexes can undergo either intramolecular N-O linkage photoisomerization or NO photorelease. However, the mechanism behind these two competing processes is lacking. Preliminary results obtained by the leading partner on the [RuClNO(py)4]2+ complex using density functional theory (DFT) revealed two excited-state pathways on the lowest triplet potential energy surface (PES), which correspond to N-O linkage photoisomerization and NO photorelease, respectively. However, these two pathways display unexpectedly high activation energies (ca. 100 kJ/mol), raising serious concerns about how they can be accessed. To unravel these photoisomerization and photorelease mechanisms, we propose to study the photodynamics of different ruthenium nitrosyl complexes using ab initio or TD-DFT molecular dynamics (MD), including the description of the intersystem crossings (ISC) between initially populated singlet states to the lower triplet states.

Unité de recherche : LCPQ - Laboratoire de Chimie et Physique Quantiques UMR 5626 - Toulouse

Diplôme étranger - Theoretical Chemistry and Computational Modeling European Master Degree

obtenu en septembre 2015 - Università Degli Studi Di Perugia
Option : Theoretical Chemistry

Production scientifique

- Francesco Talotta, Sabine Morisset, Nathalie Rougeau, David Lauvergnat, Federica Agostini 2021. Electronic Structure and Excited States of the Collision Reaction O(3P) + C2H4 : A multiconfigurational Perspective Journal of Physical Chemistry A, 125, pp.6075-6088, https://hal-cnrs.archives-ouvertes.fr/hal-03365881/document
- Francesco Talotta, Leticia González, Martial Boggio-Pasqua 2020. CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex Molecules, 25, pp.2613, https://hal.archives-ouvertes.fr/hal-02954510/document
- Francesco Talotta, Martial Boggio-Pasqua, Leticia González 2020. Early Relaxation Dynamics in the Photoswitchable Complex trans[RuCl(NO)(py)4]2+ Chemistry - A European Journal, 26, pp.11522-11528, https://hal.archives-ouvertes.fr/hal-02961091/document
- Francesco Talotta, Sabine Morisset, Nathalie Rougeau, D. Lauvergnat, Federica Agostini 2020. Internal Conversion and Intersystem Crossing with the Exact Factorization Journal of Chemical Theory and Computation, 16, pp.4833-4848, https://hal.archives-ouvertes.fr/hal-02994957/document
- Francesco Talotta, Sabine Morisset, Nathalie Rougeau, D. Lauvergnat, Federica Agostini 2020. Spin-Orbit Interactions in Ultrafast Molecular Processes Physical Review Letters, 124, https://hal.archives-ouvertes.fr/hal-02994955/document
- J. Sanz García, F. Talotta, F. Alary, I. M. Dixon, J.-L. Heully, M. Boggio-Pasqua 2017. A theoretical study of the N to O linkage photoisomerization efficiency in a series of ruthenium mononitrosyl complexes Molecules, 22, 1667, http://www.mdpi.com/1420-3049/22/10/1667
- Juan Sanz Garcia, Francesco Talotta, Fabienne Alary, Isabelle M. Dixon, Jean-Louis Heully, Martial Boggio-Pasqua 2017. A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes Molecules, 22, pp.1667, https://hal.archives-ouvertes.fr/hal-01666592/document
- Andrew J. Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González 2017. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes JCTC, 13 (9), pp 4123–4145, http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00379
- Andrew J. Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González 2017. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Journal of Chemical Theory and Computation, 13, pp.41234145, https://hal.archives-ouvertes.fr/hal-01618720/document
- Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle M. Dixon, Leticia Gonzalez, Martial Boggio-Pasqua 2017. Linkage photoisomerization mechanism in a photochromic ruthenium nitrosyl complex : new insights from an MS-CASPT2 study JCTC, 13,12, 6120-6130, https://pubs.acs.org/doi/10.1021/acs.jctc.7b00982
- Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle M. Dixon, Leticia González, Martial Boggio-Pasqua 2017. Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study Journal of Chemical Theory and Computation, 13, pp.61206130, https://hal.archives-ouvertes.fr/hal-01684087/document

Dernière mise à jour le 18 octobre 2022