Cyril Peltier
Chimie ParisTech
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Publication
Featured researches published by Cyril Peltier.
Journal of Physical Chemistry A | 2010
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
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
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
Denis Jacquemin; Eric A. Perpète; Giovanni Scalmani; Ilaria Ciofini; Cyril Peltier; Carlo Adamo
Journal of the American Chemical Society | 2010
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
Cyril Peltier; Philippe P. Lainé; Giovanni Scalmani; Michael J. Frisch; Carlo Adamo; Ilaria Ciofini
Chemical Physics Letters | 2010
Denis Jacquemin; Cyril Peltier; Ilaria Ciofini
Journal of the American Chemical Society | 2012
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
Diane Bousquet; Cyril Peltier; Charles Masselin; Denis Jacquemin; Carlo Adamo; Ilaria Ciofini
Journal of Molecular Structure-theochem | 2010
T. le Bahers; S. Di Tommaso; Cyril Peltier; G. Fayet; R. Giacovazzi; Vincent Tognetti; Antonio Prestianni; Frédéric Labat