The ditetrel bond: noncovalent bond between neutral tetrel atoms

2020 ◽  
Vol 22 (29) ◽  
pp. 16606-16614 ◽  
Author(s):  
Steve Scheiner
Keyword(s):  
Electron Donor ◽  
Quantum Calculations ◽  
Noncovalent Bond

The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations.

Quantum calculations of inelastic scattering of HCN and HNC by Ar

1996 ◽  
Vol 88 (1) ◽  
pp. 21-32 ◽  
Author(s):  
JOEL BOWMAN ◽  
D.ANNAPURNA PADMAVATHI
Keyword(s):  
Inelastic Scattering ◽  
Quantum Calculations

Metal-Free Photoinduced Hydroalkylation Cascade Enabled by an Electron-Donor-Acceptor Complex

2020 ◽  
Author(s):  
José Tiago Menezes Correia ◽  
Gustavo Piva da Silva ◽  
Camila Menezes Kisukuri ◽  
Elias André ◽  
Bruno Pires ◽  
...  
Keyword(s):  
Electron Donor ◽  
Functional Group ◽  
Photoexcited Electron ◽  
One Pot ◽  
Quaternary Centers ◽  
Metal Free ◽  
Acceptor Complex ◽  
Catalyst Free ◽  
Donor Acceptor ◽  
Radical Cascade

A metal- and catalyst-free photoinduced radical cascade hydroalkylation of 1,7-enynes has been disclosed. The process is triggered by a SET event involving a photoexcited electron-donor-aceptor complex between NHPI ester and Hantzsch ester, which decomposes to afford a tertiary radical that is readily trapped by the enyne. <a>The method provides an operationally simple, robust and step-economical approach to the construction of diversely functionalized dihydroquinolinones bearing quaternary-centers. A sequential one-pot hydroalkylation-isomerization approach is also allowed giving access to a family of quinolinones. A wide substrate scope and high functional group tolerance was observed in both approaches</a>.

Three-Phase Electrochemistry of a Highly Lipophilic Neutral Ru-Complex Having a Tridentate Bis(benzimidazolate)pyridine Ligand

2020 ◽  
Author(s):  
Vishwanath R.S ◽  
Masa-aki Haga ◽  
Takumi Watanabe ◽  
Emilia Witkowska Nery ◽  
Martin Jönsson-Niedziolka
Keyword(s):  
Redox Potential ◽  
Organic Phase ◽  
Electron Donor ◽  
Ion Transfer ◽  
Neutral Complex ◽  
Pyridine Ligand ◽  
Electrochemical Testing ◽  
Ru Complex ◽  
Three Phase ◽  
Exceptional Stability

Here we describe the synthesis and electrochemical testing of a heteroleptic bis(tridentate) ruthenium(II) complex [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> (LR =2,6-bis(1-(2-octyldodecan)benzimidazol-2-yl)pyridine, L = 2,6-bis(benzimidazolate)pyridine). It is a neutral complex which undergoes a quasireversible oxidation and reduction at relatively low potential. The newly synthetized compound was used for studies of ion-transfer at the three-phase junction because of the sensitivity of this method to cation expulsion. The [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> shows exceptional stability during cycling and is sufficiently lipophilic even after oxidation to persist in the organic phase also using very hydrophilic anions such as Cl<sup>−</sup>. Given its low redox potential and strong lipophilicity this compound will be of interest as an electron donor in liquid-liquid electrochemistry.

Three-Phase Electrochemistry of a Highly Lipophilic Neutral Ru-Complex Having a Tridentate Bis(benzimidazolate)pyridine Ligand

2020 ◽  
Author(s):  
Vishwanath R.S ◽  
Masa-aki Haga ◽  
Takumi Watanabe ◽  
Emilia Witkowska Nery ◽  
Martin Jönsson-Niedziolka
Keyword(s):  
Redox Potential ◽  
Organic Phase ◽  
Electron Donor ◽  
Ion Transfer ◽  
Neutral Complex ◽  
Pyridine Ligand ◽  
Electrochemical Testing ◽  
Ru Complex ◽  
Three Phase ◽  
Exceptional Stability

Here we describe the synthesis and electrochemical testing of a heteroleptic bis(tridentate) ruthenium(II) complex [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> (LR =2,6-bis(1-(2-octyldodecan)benzimidazol-2-yl)pyridine, L = 2,6-bis(benzimidazolate)pyridine). It is a neutral complex which undergoes a quasireversible oxidation and reduction at relatively low potential. The newly synthetized compound was used for studies of ion-transfer at the three-phase junction because of the sensitivity of this method to cation expulsion. The [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> shows exceptional stability during cycling and is sufficiently lipophilic even after oxidation to persist in the organic phase also using very hydrophilic anions such as Cl<sup>−</sup>. Given its low redox potential and strong lipophilicity this compound will be of interest as an electron donor in liquid-liquid electrochemistry.

Three-Phase Electrochemistry of a Highly Lipophilic Neutral Ru-Complex Having a Tridentate Bis(benzimidazolate)pyridine Ligand

2020 ◽  
Author(s):  
Vishwanath R.S ◽  
Masa-aki Haga ◽  
Takumi Watanabe ◽  
Emilia Witkowska Nery ◽  
Martin Jönsson-Niedziolka
Keyword(s):  
Redox Potential ◽  
Organic Phase ◽  
Electron Donor ◽  
Ion Transfer ◽  
Neutral Complex ◽  
Pyridine Ligand ◽  
Electrochemical Testing ◽  
Ru Complex ◽  
Three Phase ◽  
Exceptional Stability

Here we describe the synthesis and electrochemical testing of a heteroleptic bis(tridentate) ruthenium(II) complex [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> (LR =2,6-bis(1-(2-octyldodecan)benzimidazol-2-yl)pyridine, L = 2,6-bis(benzimidazolate)pyridine). It is a neutral complex which undergoes a quasireversible oxidation and reduction at relatively low potential. The newly synthetized compound was used for studies of ion-transfer at the three-phase junction because of the sensitivity of this method to cation expulsion. The [Ru<sup>II</sup>(LR)(L)]<sup>0</sup> shows exceptional stability during cycling and is sufficiently lipophilic even after oxidation to persist in the organic phase also using very hydrophilic anions such as Cl<sup>−</sup>. Given its low redox potential and strong lipophilicity this compound will be of interest as an electron donor in liquid-liquid electrochemistry.

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

The Effect of Mixtures of Xenobiotics and Primary Electron Donor on the Anaerobic Biotransformation of High Concentrations of Chlorinated Aliphatics

1992 ◽  
Vol 26 (1-2) ◽  
pp. 117-126 ◽  
Author(s):  
J. B. Hughes ◽  
G. F. Parkin
Keyword(s):  
Electron Donor ◽  
Mixed Effects ◽  
Primary Electron ◽  
Primary Electron Donor ◽  
Loading Rates ◽  
Chlorinated Aliphatics ◽  
Anaerobic Biotransformation ◽  
Transformation Rates ◽  
High Concentrations ◽  
Effect Of Feeding

Results are presented from experiments addressing the anaerobic biotransfoimation of high concentrations of three chlorinated aliphatics, dichloromethane (DCM), chloroform (CF), and 1,1,1-trichloroethane (TCA), when fed alone and in mixtures. Experiments were conducted to address the effect of feeding mixtures of these compounds on the transformation rates of individual components in the mixture, and to assess the effect of acetate loading rates on the extent of transformation of the chlorinated aliphatics. Feeding mixtures of chlorinated aliphatics caused decreased transformation of TCA, increased the transformation of DCM, and had mixed effects on CF transformation. The systems fed higher acetate loading rates demonstrated an increased ability to transform the chlorinated aliphatics.

Abiotic reduction of 2,4-dinitrotoluene in the presence of sulfide minerals under anoxic conditions

1996 ◽  
Vol 34 (10) ◽  
pp. 25-33 ◽  
Author(s):  
Cheng Jiayang ◽  
Makram T. Suidan ◽  
Albert D. Venosa
Keyword(s):  
Electron Donor ◽  
Chemical Reduction ◽  
Sulfide Minerals ◽  
Sulfide Concentration ◽  
Magnesium Ions ◽  
High Concentration ◽  
Anoxic Conditions ◽  
High Affinity ◽  
Iron Nickel ◽  
Abiotic Reduction

Abiotic reduction of 2,4-dinitrotoluene (DNT) in the presence of sulfide minerals has been investigated under anoxic conditions at 35°C. 2,4-DNT was abiotically reduced to 4-amino-2-nitrotoluene (4-A-2-NT) and 2-amino-4-nitrotoluene (2-A-4-NT) in the presence of high concentration of sulfide (0.84 mM). No abiotic reduction of 2,4-DNT was observed in the presence of low sulfide concentration (0.42 mM). The rate and the extent of the abiotic reduction of 2,4-DNT were increased with an increase in sulfide concentration. Sulfide served as an electron donor for the reduction of 2,4-DNT. The 2-nitro group was preferentially reduced, making the 2-A-4-NT:4-A-2-NT ratio in the final products 2:1. The addition of iron, nickel, and cobalt minerals significantly enhanced the abiotic reduction. The FeS, NiS, and CoS solids formed in the serum bottles catalyzed the reduction of 2,4-DNT preferentially to 4-A-2-NT. MnS and CuS solids also catalyzed the reduction of 2,4-DNT to 4-A-2-NT, but did not change the overall reduction of 2,4-DNT. However, the presence of calcium, zinc, and magnesium minerals impeded 2,4-DNT reduction. The calcium, zinc, and magnesium ions have a high affinity to sulfide, inactivating sulfide as an electron donor for the chemical reduction of 2,4-DNT.

Reductive transformation of tetrachloroethylene to ethylene and ethane by an anaerobic filter

1997 ◽  
Vol 36 (6-7) ◽  
pp. 125-132 ◽  
Author(s):  
Toshiya Komatsu ◽  
Jun Shinmyo ◽  
Kiyoshi Momonoi
Keyword(s):  
Electron Donor ◽  
Laboratory Scale ◽  
Groundwater Contaminants ◽  
Reductive Transformation ◽  
Filter System ◽  
Anaerobic Filter ◽  
Anaerobic Microorganisms ◽  
Chlorinated Ethylenes ◽  
Start Up ◽  
Low Concentrations

Tetrachloroethylene (PCE) is one of the most common groundwater contaminants in Japan. PCE can be completely dechlorinated to ethylene (ETY) and ethane (ETA) by anaerobic microorganisms in the presence of a suitable electron donor. This study was conducted to examine the feasibility of using an anaerobic filter for the degradation of PCE in a bioremediation process. Laboratory-scale anaerobic filters were operated at 25°C using ethanol as the electron donor. Rapid start-up of the reactors was achieved by using anaerobic completely PCE-dechlorinating enrichment cultures as the inoculum. During the continuous operating periods, low concentrations (2.8 mg/L) of PCE were almost completely dechlorinated to ETY and ETA at hydraulic retention times of 49-15 hours with 100 mgCOD/L of ethanol. PCE concentrations as high as 80 mg/L was dechlorinated to ETY with a relatively low supply (200 mgCOD/L) of ethanol. Results of this study suggest that the anaerobic filter system is a feasible bioremediation process for the cleanup of groundwater which is contaminated by chlorinated ethylenes.

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