Evidences of Electron Transfer of a Fullerene Anion Radical (C60•-) Prepared under Visible-Light Illumination at a Nitrobenzene/Water Interface

Watariguchi, Shigeru; Fujimori, Masaaki; Atsumi, Kosuke; Hinoue, Teruo

doi:10.2116/analsci.32.463

Cited by 6 publications

(4 citation statements)

References 25 publications

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“…Because DCE is redox inactive, a variety of electron-transfer reactions have been studied in the DCE/W system. [13][14][15][16][17] Furthermore, since DCE has no absorption in the visible light region, the DCE/W system is suitable for spectroelectrochemical measurements [18][19][20][21] and also for studies of photo-induced electrochemical reactions. [22][23][24][25] Thus, it would be useful to predict ∆ !"…”

Section: Introductionmentioning

confidence: 99%

Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface

et al. 2018

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The standard Gibbs energy of ion transfer at the 1,2-dichloroethane/water interface ( ∆ !" ∘,!→! ) was determined for 26 organic cations and 24 anions by means of ion-transfer voltammetry with a micro oil/water interface. Based on the data sets, a theoretical analysis was performed with the non-Bornian solvation model, in which the solvation energy of an organic ion is evaluated from local electric fields on the surface of the ion. The semi-empirical equations thus obtained are available for relatively accurate prediction of ∆ !" ∘,!→! for organic ions. The mean absolute error was 1.9 or 3.1 kJ mol -1 for cations or anions, respectively, corresponding to the error of ~20 or ~30 mV in the standard ion-transfer potential. In this paper, energy decomposition has been performed to discuss different contributions to ∆ !" ∘,!→! from the "hydrated" (strongly charged) and positively and negatively charged "non-hydrated" (moderately charged) surfaces as well as from the hydrophobic interaction (cavity formation energy).

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Section: Introductionmentioning

confidence: 99%

Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface

et al. 2018

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“…Since the adiabatic electron affinity (EA) of a neutral molecule and the vertical electron detachment energy (VDE) of its daughter anion are very important features characterizing a given molecular system, it seems surprising that these properties are not yet established for such commonly used species as Grignard reagents. In fact, the importance and utility of EAs and VDEs extend beyond the regime of gas-phase ion chemistry as the properties of negative ions play a role in many areas of semiconductor chemistry, − polymer photoluminescence, − microelectronics, , silicon chemistry, , fullerene chemistry, − and silicon quantum dot design . Since we are unaware of any studies on the negatively charged Grignard compounds, in this contribution we describe our efforts to verify the possibility of forming stable anionic states based on GR molecules and to evaluate their excess electron binding energies.…”

Section: Introductionmentioning

confidence: 99%

An Excess Electron Bound to Magnesium Halides and Basic Grignard Compounds (RMgX and RMgR, R = Me, Et, Ph; X = F, Cl, Br)

et al. 2021

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Grignard reagents are commonly used in organic synthesis, yet their ability to form stable anionic states has not been recognized thus far. In this work, representative examples of RMgF, RMgCl, and RMgBr molecules involving methyl, ethyl, and phenyl functional groups serving as R substituents are investigated regarding their equilibrium structures, adiabatic electron affinities, and vertical electron detachment energies of their daughter anions. The electronic stabilities determined for the negatively charged Grignard compounds are then compared to those predicted for their corresponding magnesium halides. The anions formed by RMgX (R = Me, Et, Ph; X = F, Cl, Br) molecules are found to be adiabatically electronically stable valence-bound systems characterized by relatively large vertical electron detachment energies spanning the 0.79–1.62 eV range. In addition, significant structural relaxation upon attachment of an excess electron is predicted for all Grignard compounds considered. Furthermore, the re-examination of the anions formed by magnesium halides resulted in recognizing them as valence-bound rather than dipole-bound anions, in contrast to the earlier interpretations.

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“…[33,34] JT effect is also considered to be important in excited states of C 60 anions. For example, JT effect in the first excited C 60 anion where t 1g next lowest unoccupied molecular orbitals (NLUMOs) are populated is of fundamental importance to interpret the absorption spectra of isolated C − 60 , [23,29,[36][37][38][39][40][41][42] electron transfer process of fullerene, [43,44] and excitation spectra of alkali-doped fullerides. [45][46][47] The importance is also suggested [48] in recently reported light-induced superconductivity of alkali-doped fullerides.…”

Section: Introductionmentioning

confidence: 99%

Dynamical Jahn‐Teller effect in the first excited

Huang

Liú

2019

Int J of Quantum Chemistry

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Jahn‐Teller effect of C60 monoanion in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for t1g next lowest unoccupied molecular orbitals were derived from the Kohn‐Sham orbital levels calculated using a frozen phonon approach with both hybrid B3LYP and CAM‐B3LYP functionals, which take long‐range interaction correction into consideration. With these coupling parameters, the vibronic states of first excited C60− were derived by exactly diagonalizing dynamical Jahn‐Teller Hamiltonian. The results showed that dynamical Jahn‐Teller effects are more significant in the first excited C60− than those in the ground electronic states. This work also clarified that CAM‐B3LYP gives results closer to experimental data than B3LYP.

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Evidences of Electron Transfer of a Fullerene Anion Radical (C60•-) Prepared under Visible-Light Illumination at a Nitrobenzene/Water Interface

Cited by 6 publications

References 25 publications

Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface

Prediction of the Standard Gibbs Energy of Ion Transfer across the 1,2-Dichloroethane/Water Interface

An Excess Electron Bound to Magnesium Halides and Basic Grignard Compounds (RMgX and RMgR, R = Me, Et, Ph; X = F, Cl, Br)

Dynamical Jahn‐Teller effect in the first excited

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