Ru(bpy) 3 ] 2+ * and Other Remarkable Metal-to-Ligand Charge Transfer (MLCT) Excited States, Pure Appl. Chem, vol.85, pp.1257-1305, 2013. ,
The Energy Gap Law for Radiationless Transitions in Large Molecules, Mol. Phys, vol.18, pp.145-164, 1970. ,
Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations, J. Am. Chem. Soc, vol.133, pp.9172-9174, 2011. ,
Theoretical Illumination of Highly Original Photoreactive 3 MC States and the Mechanism of the Photochemistry of Ru(II) Tris(bidentate) Complexes, Phys Chem Chem Phys, vol.19, pp.27765-27778, 2017. ,
URL : https://hal.archives-ouvertes.fr/hal-01622130
Triplet Ground-State-Bridged Photochemical Process: Understanding the Photoinduced Chiral Inversion at the Metal Center of, + and Its Bipy Analogues, vol.56, pp.14467-14476, 2017. ,
Temperature Dependence of the Photophysical and Photochemical Properties of the tris(2,2'-bipyridyl) Ruthenium(II) Ion in Aqueous Solution, J. Am. Chem. Soc, vol.98, pp.4853-4858, 1976. ,
, , p.3
, J. Am. Chem. Soc, vol.104, pp.4803-4810, 1982.
Photoanation of the tris(2,2'-bipyridine) Ruthenium(II) Cation by Thiocyanate, J. Am. Chem. Soc, vol.100, pp.1457-1463, 1978. ,
Efficient Generation of the Ligand Field Excited State of Tris-(2,2'-bipyridine)-ruthenium(II) through Sequential Two-Photon Capture by, J. Phys. Chem. A, vol.105, pp.8117-8122, 2001. ,
Photochemistry of Tris(2,2'-bipyridine)ruthenium(II) in Chlorinated Solvents, J. Chem. Soc. Chem. Commun, p.285, 1978. ,
Photochemistry of tris(2,2'-bipyridyl) Ruthenium(II) in Aqueous Solutions, Inorg. Chem, vol.17, pp.3381-3385, 1978. ,
Experimental Evidence of Ultrafast Quenching of the 3 MLCT Luminescence in Ruthenium(II) Tris-Bipyridyl Complexes via a 3 dd State, J. Am. Chem. Soc, vol.135, pp.13660-13663, 2013. ,
, Spectroscopic Signatures of Ligand Field States in {Ru II (imine)} Complexes, vol.45, pp.5464-5475, 2016.
Infrared Vibrational Spectroscopy of, Inorg. Chem, vol.53, pp.2481-2490, 2014. ,
Direct Observation of the Triplet Metal-Centered State in [Ru(bpy) 3 ] 2+ Using Time-Resolved Infrared Spectroscopy, vol.1, pp.2802-2807, 2016. ,
Ultrafast Transient IR Spectroscopy and DFT Calculations of Ruthenium(II) Polypyridyl Complexes, Chem Sci, vol.8, pp.223-230, 2017. ,
Synthetic Applications of Photosubstitution Reactions of Poly(pyridyl) Complexes of Ruthenium(II), Inorg. Chem, vol.19, pp.860-865, 1980. ,
Ligand-Field Models and the Photochemistry of Coordination Compounds ,
, Coord. Chem. Rev, vol.48, pp.157-202, 1983.
DFT Rationalization of the Room Temperature Luminescence Properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3 MLCT-3 MC Minimum Energy Path from NEB Calculations and Emission Spectra from VRES Calculations, Theor. Chem. Acc. Accept ,
URL : https://hal.archives-ouvertes.fr/hal-01741478
Unravelling the S ? O Linkage Photoisomerization Mechanisms in Cis-and Trans-[Ru(bpy) 2 (DMSO) 2 ] 2+ Using Density Functional Theory, Inorg. Chem, vol.53, pp.6752-6760, 2014. ,
Pivotal Role of a Pentacoordinate 3 MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study, Inorg. Chem, vol.55, pp.4448-4456, 2016. ,
Ultrafast Photo-Induced Ligand Solvolysis of Cis-[Ru(bipyridine) 2 (nicotinamide) 2 ] 2+ : Experimental and Theoretical Insight into Its Photoactivation Mechanism, Phys Chem Chem Phys, vol.16, pp.19141-19155, 2014. ,
Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study, J. Chem. Theory Comput, vol.10, pp.668-675, 2014. ,
Photosolvolysis of Cis-[Ru(?-diimine) 2 (4-aminopyridine) 2 ] 2+ Complexes: Photophysical, Spectroscopic, and Density Functional Theory Analysis, Inorg. Chem, vol.53, pp.3694-3708, 2014. ,
Photoisomerization of Ruthenium(II) Aquo Complexes: Mechanistic Insights and Application Development, Dalton Trans, vol.46, pp.3787-3799, 2017. ,
Selective Photodissociation of ,
, Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory, Inorg. Chem, vol.54, pp.8003-8011, 2015.
Effects of Methyl Substitution in Ruthenium Tris(2-Pyridylmethyl)amine Photocaging Groups for Nitriles, Inorg. Chem, vol.55, pp.6968-6979, 2016. ,
DFT Investigation of Ligand Photodissociation in, Inorg. Chem, vol.57, pp.231-240, 2018. ,
Mechanism of Ligand Photodissociation in Photoactivable [Ru(bpy) 2 L 2 ] 2+ Complexes: A Density Functional Theory Study, J. Am. Chem. Soc, vol.130, pp.9590-9597, 2008. ,
Ligand-Selective Photodissociation from [Ru(bpy)(4AP) 4 ] 2+ : A Spectroscopic and Computational Study, Inorg. Chem, vol.48, pp.1469-1481, 2009. ,
Monitoring Excited State Dynamics in Cis-[Ru(bpy) 2 (py) 2 ] 2+ by Ultrafast Synchrotron Techniques, Catal. Today, vol.229, pp.34-45, 2014. ,
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions, Wiley Interdiscip. Rev. Comput. Mol. Sci, vol.113, issue.33, pp.73-78, 2009. ,
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density, Phys. Rev. B, vol.37, pp.785-789, 1988. ,
A New Mixing of Hartree-Fock and Local Density-Functional Theories, J. Chem. Phys, vol.98, pp.1372-1377, 1993. ,
Energy-Adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements, Theor. Chim. Acta, vol.77, pp.123-141, 1990. ,
Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy, Phys. Chem. Chem. Phys, vol.7, pp.3297-3305, 2005. ,
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu, J. Chem. Phys, vol.2010, issue.15, p.154104 ,
Effect of the Damping Function in Dispersion Corrected Density Functional Theory, J. Comput. Chem, vol.32, pp.1456-1465, 2011. ,
Gabedit-A Graphical User Interface for Computational Chemistry Softwares, J. Comput. Chem, vol.32, pp.174-182, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-01674005
Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions, Classical and Quantum Dynamics in Condensed Phase Simulations ,
, , pp.385-404, 1998.
Methods for Finding Saddle Points and Minimum Energy Paths, Theoretical Methods in Condensed Phase Chemistry ,
, , pp.269-300, 2000.
Computational Implementation of Nudged Elastic Band, Rigid Rotation, and Corresponding Force Optimization, J. Chem. Theory Comput, vol.13, pp.3250-3259, 2017. ,
Improved Initial Guess for Minimum Energy Path Calculations, J. Chem. Phys, p.214106, 2014. ,
Is the 3 MLCT the Only Photoreactive State of Polypyridyl Complexes?, Inorg. Chem, vol.46, pp.3154-3165, 2007. ,
URL : https://hal.archives-ouvertes.fr/hal-00941075
Spin-Orbit Effects on the Photophysical Properties of Ru(bpy) 3 2+, J. Chem. Phys, p.184308, 2009. ,
URL : https://hal.archives-ouvertes.fr/hal-00834703
Critical Paths and Passes: Application to Quantum Chemistry, Numerical methods in the study of critical phenomena ,
, , pp.213-221, 1981.
Algorithmic Tools in the Study of Semiempirical Potential Surfaces, Int. J. Quantum Chem, vol.44, pp.723-741, 1992. ,