Parameter scale for substituent effects in cyclopentadienyl complexes based on gas-phase electron-transfer equilibrium studies of ruthenocene derivatives

1992 ◽  
Vol 11 (12) ◽  
pp. 4231-4237 ◽  
Author(s):  
Matthew F. Ryan ◽  
Allen R. Siedle ◽  
Mark J. Burk ◽  
David E. Richardson
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Substituent Effects ◽  
Equilibrium Studies ◽  
Cyclopentadienyl Complexes

Electron Transfer and Ligand Addition to Atomic Mercury Cations in the Gas Phase:  Kinetic and Equilibrium Studies at 295 K

2006 ◽  
Vol 45 (24) ◽  
pp. 9646-9653 ◽  
Author(s):  
Xiang Zhao ◽  
Eric Flaim ◽  
Lise Huynh ◽  
Michael J. Y. Jarvis ◽  
Ping Cheng ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Equilibrium Studies ◽  
Ligand Addition ◽  
Atomic Mercury

Theoretical insight into the substituent effects on the antioxidant properties of 8-hydroxyquinoline derivatives in gas phase and in polar solvents

2018 ◽  
Vol 96 (5) ◽  
pp. 453-458
Author(s):  
Anes El-Hadj Saïd ◽  
Sidi Mohamed Mekelleche ◽  
Taki-Eddine Ahmed Ardjani
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Antioxidant Properties ◽  
Substituent Effects ◽  
Hydrogen Atom Transfer ◽  
Polar Solvents ◽  
Antioxidant Power ◽  
Theoretical Insight ◽  
Insight Into

The objective of this work is to perform a theoretical analysis of the antioxidant properties of a series of 8-hydroxyquinolines (8-HQs) to rationalize the available experimental results and to design new potent 8-HQ derivatives. The study was carried out in gas phase and in methanol at the DFT/B3LYP/ 6-311++G(d,p) computational level. The formation of stable ArO• radicals is discussed on the basis of different mechanisms, namely, hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and single proton loss electron transfer (SPLET). The obtained results show that the HAT mechanism is, thermodynamically, more favoured in gas phase, whereas the SPLET pathway is more favoured in polar solvents. The calculated thermochemical descriptors allow classification of the antioxidant power of the studied compounds.

Electron affinities of substituted nitrobenzenes

1989 ◽  
Vol 67 (4) ◽  
pp. 603-610 ◽  
Author(s):  
S. Chowdhury ◽  
H. Kishi ◽  
G. W. Dillow ◽  
P. Kebarle
Keyword(s):  
High Pressure ◽  
Electron Transfer ◽  
Gas Phase ◽  
Substituent Effects ◽  
Negative Ions ◽  
Radical Anions ◽  
Electron Affinities ◽  
Frontier Orbital ◽  
Data Set ◽  
Qualitative Discussion

The electron affinities of 14 substituted nitrobenzenes including nitrobiphenyls were determined by measurement of electron transfer equilibria [1] in the gas phase with a pulsed high pressure mass spectrometer: A− + B = A + B− [1]. These data, when combined with previous determinations from this laboratory, lead to electron affinities for 35 substituted nitrobenzenes and provide a comprehensive data set for the examination of substituent effects. The data are used to derive Taft gas-phase substituent parameters. A qualitative discussion based on frontier orbital molecular theory examines the substituent effect on the benzene and nitrobenzene LUMOs. The lifetimes for electron autodetachment from excited nitrobenzene negative ions, (A−)*, studied earlier by Christophorou, are examined in light of the present electron affinity data. Keywords: electron affinities, substituent effects, frontier orbital treatment, electron autodetachment from nitrobenzene radical anions.

Gas-Phase Substituent Effects in Highly Electron-Deficient Systems. II. Stabilities of 1-Aryl-2,2,2-trifluoroethyl Cations Based on Chloride-Transfer Equilibria

1997 ◽  
Vol 70 (5) ◽  
pp. 1163-1169 ◽  
Author(s):  
Masaaki Mishima ◽  
Hiroki Inoue ◽  
Mizue Fujio ◽  
Yuho Tsuno
Keyword(s):  
Gas Phase ◽  
Substituent Effects

Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase

2021 ◽  
Author(s):  
Filipe Ferreira da Silva ◽  
Tiago Cunha ◽  
Andre Rebelo ◽  
Adrià Gil ◽  
Maria José Calhorda ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Gas Phase ◽  
Side Chain ◽  
Side Chain Cleavage ◽  
Transition State Stabilization ◽  
Chain Cleavage

Equilibrium studies: Substituent effects on methoxypyridine-1-methylpyridone equilibria

Tetrahedron ◽  
1972 ◽  
Vol 28 (22) ◽  
pp. 5507-5524 ◽  
Author(s):  
P. Beak ◽  
T.S. Woods ◽  
D.S. Mueller
Keyword(s):  
Substituent Effects ◽  
Equilibrium Studies
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