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Dive into the research topics where Cyril Peltier is active.

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Featured researches published by Cyril Peltier.


Journal of Physical Chemistry A | 2010

Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory.

Cyril Peltier; Carlo Adamo; Philippe P. Lainé; Sebastiano Campagna; Fausto Puntoriero; Ilaria Ciofini

With the aim of getting insights into the peculiar electronic, structural, and photophysical properties of four expanded pyridinium systems of potential use as electron acceptors in supramolecular architectures, their electronic and geometrical structures, at both the ground and the excited states, were investigated by the means of density functional theory (DFT) and time-dependent DFT (TD-DFT). Solvent effects were included by the means of a polarizable continuum model (PCM) at both the ground and the excited states. In particular, the computed photophysical behaviors (absorption and emission) of the fused architectures were compared to those of the respective branched precursors in order to clarify the origin(s) of (i) the extension of their electronic absorption toward the visible region and (ii) the increase of their luminescence quantum yields and red-shifted emission wavelengths experimentally observed. The theoretical insights gained allow for a clear-cut explanation of the different behavior of these systems of interest as electron acceptors and luminophores for more complex supramolecular architectures and opens the route for a joint experimental and theoretical design of new pyridinium-based acceptors.


Journal of Physical Chemistry A | 2010

On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights.

Denis Jacquemin; Cyril Peltier; Ilaria Ciofini

The development of theoretical schemes allowing for efficient reproduction of the features of electronically excited states remains a challenging task. In that framework, time-dependent density functional theory (TD-DFT) has emerged as an efficient approach for reproducing and understanding the UV/visible spectra of large solvated molecules. In this paper, we investigate the ground and excited-state properties of two carbonyl dyes presenting very similar structures but possessing absorption peaks differing by both their transition energies and their band shapes. Using a global (PBE0) and a range-separated hybrid (CAM-B3LYP), we obtain consistent conclusions demonstrating, for this couple of dyes, the necessity to go beyond the vertical TD-DFT approximation even for a qualitative interpretation. These simulations are striking examples of the interest of using more refined theoretical schemes for correctly evaluating the transition energies of specific carbonyl dyes.


Theoretical Chemistry Accounts | 2012

Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory

Samira Zeroual; Nathalie Bouet; Fabien Tuyèras; Cyril Peltier; Nadia Ouddai; Philippe Ochsenbein; Carlo Adamo; Philippe P. Lainé; Ilaria Ciofini

With the aim of designing new inorganic photosensitizers for photovoltaic applications, the structural and electronic properties of two Ru(II) complexes containing terpyridine-based ligands derived from expanded pyridiniums both branched—polyphenyl—and fused—polycyclic—were investigated by the means of density functional theory (DFT) and time-dependent DFT (TD-DFT). In particular, the structure and electronic absorption of the fused architectures—including the isolated ligand and its complex—were compared with those of their respective branched precursors with the aim to account for the their enhanced electronic features in the visible spectral region. The theoretical insights gained into the “large-surface” ligand and its associated complex open the route for a joint experimental and theoretical design of new inorganic photosensitizers based on fused expanded pyridiniums.


Chemical Physics | 2010

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

Denis Jacquemin; Eric A. Perpète; Giovanni Scalmani; Ilaria Ciofini; Cyril Peltier; Carlo Adamo


Journal of the American Chemical Society | 2010

Designing multifunctional expanded pyridiniums: properties of branched and fused head-to-tail bipyridiniums.

Jérôme Fortage; Cyril Peltier; Francesco Nastasi; Fausto Puntoriero; Fabien Tuyèras; Sophie Griveau; Fethi Bedioui; Carlo Adamo; Ilaria Ciofini; Sebastiano Campagna; Philippe P. Lainé


Journal of Molecular Structure-theochem | 2009

Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study

Cyril Peltier; Philippe P. Lainé; Giovanni Scalmani; Michael J. Frisch; Carlo Adamo; Ilaria Ciofini


Chemical Physics Letters | 2010

Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory

Denis Jacquemin; Cyril Peltier; Ilaria Ciofini


Journal of the American Chemical Society | 2012

Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression.

Jérôme Fortage; Cyril Peltier; Christian Perruchot; Yohei Takemoto; Yoshio Teki; Fethi Bedioui; Valérie Marvaud; Grégory Dupeyre; Lubomír Pospíšil; Carlo Adamo; Magdaléna Hromadová; Ilaria Ciofini; Philippe P. Lainé


Chemical Physics Letters | 2012

A DFT study of magnetic interactions in photoswitchable systems

Diane Bousquet; Cyril Peltier; Charles Masselin; Denis Jacquemin; Carlo Adamo; Ilaria Ciofini


Journal of Molecular Structure-theochem | 2010

Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes

T. le Bahers; S. Di Tommaso; Cyril Peltier; G. Fayet; R. Giacovazzi; Vincent Tognetti; Antonio Prestianni; Frédéric Labat

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Carlo Adamo

PSL Research University

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Philippe P. Lainé

Centre national de la recherche scientifique

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Jérôme Fortage

Centre national de la recherche scientifique

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Fabien Tuyèras

Paris Descartes University

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Fethi Bedioui

Paris Descartes University

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Giovanni Scalmani

École Normale Supérieure

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