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Electronic Structure and Geometry of the Lowest 2LMCT State of Fe(III) Potential Fluorescent Emitters
Tabea Huss
,
Isabelle M Dixon
Article dans une revue
hal-04028149v1
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Linear and Third-Order Nonlinear Optical Properties of Fe(eta(5)-C5Me5)(kappa(2)-dppe)- and trans-Ru(kappa(2)-dppe)(2)-Alkynyl Complexes Containing 2-Fluorenyl End Groups
Amédée Triadon
,
Guillaume Grelaud
,
Nicolas Richy
,
Olivier Mongin
,
Graeme J. Moxey
,
et al.
Article dans une revue
hal-01861417v1
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Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory
Adrien J. Göttle
,
Fabienne Alary
,
Isabelle M. Dixon
,
Jean-Louis Heully
,
Martial Boggio-Pasqua
Article dans une revue
hal-01010285v1
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Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes
Isabelle M. Dixon
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Jean-Louis Heully
Article dans une revue
hal-01192652v1
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On the spin-state dependence of redox potentials of spin crossover complexes
Isabelle M. Dixon
,
Sylvain Rat
,
Alix Sournia-Saquet
,
Gábor Molnár
,
Lionel Salmon
,
et al.
Article dans une revue
hal-03102204v1
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Unravelling the Mechanism of Excited State Interligand Energy Transfer and the Engineering of Dual-Emission in [Ir(C^N) 2 (N^N)] + Complexes
Paul A Scattergood
,
Anna M Ranieri
,
Luke Charalambou
,
Adrian Comia
,
Daniel a W Ross
,
et al.
Article dans une revue
hal-02483005v1
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DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations
Adrien Soupart
,
Isabelle M. Dixon
,
Fabienne Alary
,
Jean-Louis Heully
Article dans une revue
hal-01741478v1
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Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes
Isabelle M. Dixon
,
Jean-Louis Heully
,
Fabienne Alary
,
Elliott I.P. Paul
Article dans une revue
hal-01622130v1
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Merging Grubbs second-generation catalyst with photocatalysis enables Z-selective metathesis of olefins: scope, limitations, and mechanism
Saïf Eddine Chérif
,
Avisek Ghosh
,
Saloua Chelli
,
Isabelle M Dixon
,
Jamil Kraiem
,
et al.
Article dans une revue
hal-03838058v1
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The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds
Isabelle M. Dixon
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Jean-Louis Heully
Article dans une revue
hal-00913203v1
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Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?
Emilie Lebon Tailhades
,
Stéphanie Bastin
,
Pierre Sutra
,
Laure Vendier
,
Rémi E. Piau
,
et al.
Article dans une revue
hal-00832349v1
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Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution
Isabelle M. Dixon
,
Sylvestre Bonnet
,
Fabienne Alary
,
Jérôme Cuny
Article dans une revue
hal-03342731v1
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Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study
Francesco Talotta
,
Jean-Louis Heully
,
Fabienne Alary
,
Isabelle M. Dixon
,
Leticia González
,
et al.
Article dans une revue
hal-01684087v1
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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
Juan Sanz Garcia
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Isabelle M. Dixon
,
Jean-Louis Heully
Article dans une revue
hal-01396525v1
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Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry
Adrien Soupart
,
Fabienne Alary
,
Jean-Louis Heully
,
Elliott I.P. Paul
,
Isabelle M. Dixon
Article dans une revue
hal-01741450v1
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On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods
Adrien Soupart
,
Fabienne Alary
,
Jean-Louis Heully
,
Isabelle M. Dixon
Article dans une revue
hal-02490295v1
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Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.
Adrien J. Göttle
,
Isabelle M. Dixon
,
Fabienne Alary
,
Jean-Louis Heully
,
Martial Boggio-Pasqua
Article dans une revue
hal-00832898v1
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Probing the photophysical capability of mono and bis(cyclometallated) Fe(II) polypyridine complexes using inexpensive ground state DFT
Isabelle M. Dixon
,
Shehryar Khan
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Jean-Louis Heully
Article dans une revue
hal-01081297v1
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Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts
Adrien Soupart
,
Fabienne Alary
,
Jean-Louis Heully
,
Paul I P Elliott
,
Isabelle M. Dixon
Article dans une revue
hal-02971214v1
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Not All 3MC States Are the Same: The Role of 3MCcis States in the Photochemical N∧N Ligand Release from [Ru(bpy)2(N∧N)]2+ Complexes
Katie Eastham
,
Paul A Scattergood
,
Danny Chu
,
Rayhaan Z Boota
,
Adrien Soupart
,
et al.
Article dans une revue
hal-03940877v1
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Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study
Adrien J. Göttle
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Isabelle M. Dixon
,
Jean-Louis Heully
,
et al.
Article dans une revue
hal-01327047v1
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Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.
Isabelle M. Dixon
,
Fabienne Alary
,
Jean-Louis Heully
Article dans une revue
istex
hal-00832884v1
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Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT
Juan Sanz Garcia
,
Fabienne Alary
,
Martial Boggio-Pasqua
,
Isabelle M. Dixon
,
Isabelle Malfant
,
et al.
Article dans une revue
hal-01213836v1
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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
Juan Sanz Garcia
,
Francesco Talotta
,
Fabienne Alary
,
Isabelle M. Dixon
,
Jean-Louis Heully
,
et al.
Article dans une revue
hal-01666592v1
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Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes
Isabelle M. Dixon
,
Gauthier Boissard
,
Hannah Whyte
,
Fabienne Alary
,
Jean-Louis Heully
Article dans une revue
hal-01331155v1
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Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states
Adrien Soupart
,
Fabienne Alary
,
Jean-Louis Heully
,
Paul I Elliott
,
Isabelle M. Dixon
Article dans une revue
hal-02534402v1
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Bridging the gap: making the link in mechanically interlocked chiral molecules.
Isabelle M. Dixon
,
Gwénaël Rapenne
Article dans une revue
istex
hal-00832874v1
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