Excited-State Proton Transfer
Supporting information for: Molecular Seesaw: How Increased Hydrogen. Bonding Can Hinder Excited-State Proton. Transfer
... charge- transfer character are known to be problematic for TD-DFT calculations; S19–S21 the em- ployed functionals vary with regard to the amount of exact exchange included and with regard to long-range correction ...
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Femtodynamics of double proton transfer reactions
... these proton transfer reactions occur in an electronically excited ...these excited state proton transfer ...as excited-state intram olecular proton ...
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Barrierless Heptazine-Driven Excited State Proton-Coupled Electron Transfer:
... the excited-state PCET reactions of planar and nonplanar complexes are expected to be very ...H-atom transfer reactions from water to carbon-nitride ...
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Demonstration of Baird’s Rule Complementarity in the Singlet State with Implications for Excited-State Intramolecular Proton Transfer
... ground state following Hu¨ckel’s ...ground state (S 0 ) can be regarded as antiaromatic in its S 1 and T 1 excited ...excited state. 4–9 This inversion of aromaticity between the ground ...
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Reaction Enthalpy and Volume Profiles for Excited State Reactions Involving Electron Transfer and Proton-Coupled Electron Transfer
... Electron transfer between the anionic free-base porphyrin uroporphyrin and cytochrome c was probed by steady-state and time-resolved fluorescence as well as time- resolved photoacoustic calorimetry as a ...
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Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational studyy
... Franck–Condon state will not be significantly stabilized by the slow solvent response, which is further exacerbated by a tilt in dipole orien- ...ground state species is perfectly suited for stabilizing the ...
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Excited state intramolecular proton transfer in hydroxyanthraquinones: Toward predicting fading of organic red colorants in art.
... intramolecular proton transfer provides a kinetically favored decay pathway in some photoexcited chromophores, preventing degradation- promoting electron transfer ...measured excited ...
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Excited-state intramolecular proton transfer of 2-acetylindan-1,3-dione studied by ultrafast absorption and fluorescence spectroscopy
... of these ultrafast measurements have shown that ESIPT typically occurs on a subpicosecond time scale, with a key role for the low-frequency Raman-active modes modulating the H-bond distance between the proton ...
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Proton-coupled Electron Transfer in a Ruthenium (II) Bipyrimidine Complex in its Ground and Excited Electronic States
... and excited-state electron and proton transfer chemistry of ...The excited state behavior of Ru-bpm was found to be dominated by Ru → bpm MLCT state which was surprisingly ...
A diabatic state model for double proton transfer in hydrogen bonded complexes
... electron-proton transfer 1 and double proton ...double proton transfer in the excited state of the 7-azaindole dimer [a model for a DNA base pair] there has been debate ...
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Molecular and supramolecular proton-transfer processes in
... Their excited-state phototautomerization proton transfer processes in their different aggregation states were determined by studying their absorption and fluorescence spectra at different ...
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Ultrafast Interfacial Proton-Coupled Electron Transfer
... the proton and electron transfer are plotted in ...and proton displacements ...the proton or solvent response, from the donor surface 1a (electron at the Ti 5c +4 - δ sites and proton ...
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Proton-Coupled Electron Transfer with Photoexcited Metal Complexes
... true excited-state PCET involving electronically excited molecules are comparatively scarce, but this sub-discipline of PCET has received increasing attention over the past couple of ...or ...
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A theoretical study of adiabatic proton transfer to simple substituted allenes in their ground and excited states
... It was therefore decided to extend the calculations on allene, to investigate the intrinsic basicity of some simple substituted model compounds (CHYCCH2, where Y = F, C1, CH3,[r] ...
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Rational Design of Platinum(II) Complexes with Ligand-to-Ligand Charge Transfer Excited States and Study of their Excited State Dynamics.
... electronic excited states have been studied by a myriad of spectroscopic techniques that have been complemented by theoretical investigations, the ability to control and manipulate excited-state ...
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Exploiting the excited state
... on excited states, we must address the quantum coherence, perhaps the ‘‘quantum dance’’ of one or more ...well-defined state, its interactions with its environ- ment causes scatter into other ...original ...
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Two faces of ciprofloxacin: investigation of proton transfer in solid state transformations
... solid state has not been ...ionization state, of these samples were examined by PXRD, FTIR and ...the proton transfer which can occur in a zwitterionic drug in the solid state, and the ...
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Locally Excited State - Charge Transfer State Coupled Dyes as Optically Responsive Neuron Firing Probes.
... ground state dipole moment, μ GS , BD and CT transitions energy, E BD and E CT , or their difference, ...charge transfer from the LES seems to be the way of improving the SNR of the BODIPY voltage-sensing ...
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Search for excited electrons and muons in √s= 8 TeV proton–proton collisions with the ATLAS detector
... To further reduce background from misidentified jets, photon candidates are required to be isolated by demanding that either E T iso < 10 GeV or E T iso / p γ T < 1%, where E T iso is the sum of the transverse energies ...
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Lengthening Charge Transfer Excited State Lifetimes in First Row Transition Metal Complexes.
... electron transfer process can be thought of in terms of potential energy ...electron transfer to occur the reactants must gain enough energy to surpass the potential energy barrier, or the electrons can ...
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