Reduction of Electron Repulsion in Highly Covalent Fe-Amido Complexes Counteracts the Impact of a Weak Ligand Field on Excited-State Ordering

2021 ◽  
Author(s):  
Christopher B. Larsen ◽  
Jason D. Braun ◽  
Issiah B. Lozada ◽  
Kristjan Kunnus ◽  
Elisa Biasin ◽  
...  
Keyword(s):  
Excited State ◽  
Ligand Field ◽  
Amido Complexes ◽  
Electron Repulsion ◽  
The Impact

scholarly journals The nature of frontier orbitals under systematic ligand exchange in (pseudo-)octahedral Fe(ii) complexes

2018 ◽  
Vol 20 (44) ◽  
pp. 27745-27751 ◽  
Author(s):  
Raphael M. Jay ◽  
Sebastian Eckert ◽  
Mattis Fondell ◽  
Piter S. Miedema ◽  
Jesper Norell ◽  
...  
Keyword(s):  
Excited State ◽  
Ligand Exchange ◽  
Ligand Substitution ◽  
Frontier Orbitals ◽  
X Ray ◽  
X Ray Scattering ◽  
The Impact ◽  
Metal Ligand ◽  
Ray Scattering

The impact of ligand substitution on metal-ligand covalency and the valence excited state landscape is investigated using resonant inelastic soft X-ray scattering.

scholarly journals Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)2]2+

2019 ◽  
Vol 58 (14) ◽  
pp. 9341-9350 ◽  
Author(s):  
Alexander Britz ◽  
Wojciech Gawelda ◽  
Tadesse A. Assefa ◽  
Lindsey L. Jamula ◽  
Jonathan T. Yarranton ◽  
...  
Keyword(s):  
Field Theory ◽  
Excited State ◽  
Ligand Field ◽  
Ligand Field Theory ◽  
X Ray ◽  
State Spin

scholarly journals Outer-sphere effects on ligand-field excited-state dynamics: solvent dependence of high-spin to low-spin conversion in [Fe(bpy)3]2+

2020 ◽  
Vol 11 (20) ◽  
pp. 5191-5204 ◽  
Author(s):  
Jennifer N. Miller ◽  
James K. McCusker
Keyword(s):  
Excited State ◽  
Reorganization Energy ◽  
Outer Sphere ◽  
Ligand Field ◽  
Spin Conversion ◽  
Energy Effect ◽  
Time Resolved ◽  
Excited State Dynamics ◽  
State Recovery ◽  
Solvent Dependence

Time-resolved spectroscopic measurements of ground-state recovery for [Fe(bpy)3]2+ reveal that the solvent can induce an outer-sphere reorganization energy effect on excited-state dynamics involving metal-centered ligand-field electronic states.

Impact of Vibrations and Electronic Coherence on Electron Transfer in Flat Molecular Wires

MRS Advances ◽  
2017 ◽  
Vol 2 (14) ◽  
pp. 811-816 ◽  
Author(s):  
Oscar Grånäs ◽  
Grigory Kolesov ◽  
Efthimios Kaxiras
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Real Time ◽  
Density Functional ◽  
Molecular Wires ◽  
The Real ◽  
Velocity Autocorrelation ◽  
Td Dft ◽  
Electronic Coherence ◽  
The Impact

ABSTRACTElectron transfer in molecular wires are of fundamental importance for a range of optoelectronic applications. The impact of electronic coherence and ionic vibrations on transmittance are of great importance to determine the mechanisms, and subsequently the type of wires that are most promising for applications. In this work, we use the real-time formulation of time-dependent density functional theory to study electron transfer through oligo-p-phenylenevinylene (OPV) and the recently synthesized carbon bridged counterpart (COPV). A system prototypical of organic photovoltaics is setup by bridging a porphyrin-fullerene dyad, allowing a photo-excited electron to flow between the Zn-porphyrin (ZnP) chromophore and the C60 electron acceptor through the molecular wire. The excited state is described using the fully self-consistent ∆-SCF method. The state is then propagated in time using the real-time TD-DFT scheme, while describing ionic vibrations with classical nuclei. The charge transferred between porphyrin and C60 is calculated and correlated with the velocity autocorrelation functions of the ions. This provides a microscopic insight to vibrational and tunneling contributions to electron transport in linked porphyrin-fullerene dyads. We elaborate on important details in describing the excited state and trajectory sampling.

NEUTRINO MASS AND MIXING: THE IMPACT OF EXCITED STATE CONTRIBUTIONS ON CAPTURE RATES OF Ga DETECTORS

1995 ◽  
Vol 10 (01) ◽  
pp. 133-143 ◽  
Author(s):  
KAMALES KAR ◽  
SRUBABATI GOSWAMI ◽  
AMITAVA RAYCHAUDHURI
Keyword(s):  
Excited State ◽  
Cross Sections ◽  
Absorption Cross ◽  
Neutrino Mixing ◽  
Mixing Angle ◽  
Neutrino Mass And Mixing ◽  
Nuclear Models ◽  
The Impact ◽  
Neutrino Absorption ◽  
Capture Rates

In this paper we calculate the neutrino absorption cross-sections for the reaction 71Ga(ν, e−)71Ge using two simple nuclear models to account for the giant GT resonances. In both models the excited state contributions are found to have significant ranges of variation and affect the solar neutrino capture rates. Nonetheless, the regions in the neutrino mixing angle-mass squared difference plane allowed by the data from the Gallium detectors, when taken together with those from the Chlorine and Kamioka experiments, are found to be comparatively stable.

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