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Description Overlay plot of the experimentally determined NIR spectra of (a) [1 b]2+ (orange trace) and (b) [1 c]2+ (green trace) with the normalised, line‐broadened (900 cm−1) stick spectra composed from...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of spin density (isosurface: ±0.001 a.u.) for conformers [2 a]2+, [2 b]2+ and [2 c]2+. Relative atomic contributions are given Fe/C3N/Ru at...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Selected crystallographically determined bond lengths [Å] and Cp#−M⋅⋅⋅M′−Cp′# torsion angles [°].
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of selected frontier molecular orbitals (isosurface: ±0.02 a.u.) for conformers Ω=40, 68 and 138 ° of [1 a]2+. Compositions (%) of these orbitals are given Ru/C3N/ Ru at the...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of spin density (isosurface: ±0.001 a.u.) for conformers of [1 a]2+, [1 b]2+, [1 c]2+. Relative atomic contributions are given M/C3N/M′ at the...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Summary of selected computed ground‐state structures [at the BLYP35‐D3/def2‐SVP‐COSMO(CH2Cl2) level of theory], relative energies, S2 expectation values and TDDFT excitation energies for...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Overlay plot of the experimentally determined NIR spectra of [1 d]2+ (red trace) with the normalised, line‐broadened (900 cm−1) stick spectrum composed from TDDFT calculations...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of spin density (isosurface: ±0.001 a.u.) for conformers [2 d]2+ and [2 e]2+. Relative atomic contributions are given Fe/C3N/ Fe at the...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Synthesis of the cyanoacetylide complexes [1 a–e]PF6 and [2 a–e]PF6.
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Cyclic voltammetry data from [1 a–e]+ and [2 a–e]+ recorded in CH2Cl2/0.1 m nBu4NPF6.
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plot of the cation from the structure of [1 e]PF6⋅CH2Cl2. Thermal ellipsoids are plotted at 50 % probability. Solvent of crystallisation, the PF6− anion and hydrogen atoms have been excluded for...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description NIR spectra of [1 a]2+ recorded spectroelectrochemically in CH2Cl2/0.1 m nBu4NPF6.
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Overlay plot of the experimentally determined NIR spectra of [2 e]2+ (blue trace) with the normalised, line‐broadened (900 cm−1) stick spectrum from TDDFT calculations...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description A schematic energy level diagram illustrating the three IVCT and two d–d type electronic transitions in a pseudo‐octahedral d6/d5 mixed valence complex.
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of selected frontier molecular orbitals (isosurface: ±0.02 a.u.) for conformers of [1 b]2+ (Ω=50, 69, and 132°). Compositions (%) of these orbitals are given Ru/C3N/Ru at the...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Overlay plot of the experimentally determined NIR spectrum of [1 a]2+ with the normalised, line‐broadened (900 cm−1) stick spectrum from TDDFT calculations...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal -
Description Plots of spin density (isosurface: ±0.001 a.u.) for conformers [1 d]2+ and [1 e]2+. Relative atomic contributions are given Ru/ C3N/ Fe at the...
Article Title: A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes
Publication Title: Chemistry – A European Journal