The inner-sphere reorganization energies for AH2 + AH2+(?) (A = Al, Si, P, S) electron self-exchange reactions in electron-transfer processes from ab initio calculations

Yuxiang Bu; Zhaohua Cao; Zailun Yang

doi:10.1002/qua.560550404

The inner-sphere reorganization energies for AH2 + AH2+(?) (A = Al, Si, P, S) electron self-exchange reactions in electron-transfer processes from ab initio calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.560550404 ◽

1995 ◽

Vol 55 (4) ◽

pp. 329-337

Author(s):

Yuxiang Bu ◽

Zhaohua Cao ◽

Zailun Yang

Keyword(s):

Electron Transfer ◽

Ab Initio Calculations ◽

Ab Initio ◽

Exchange Reactions ◽

Transfer Processes ◽

Inner Sphere ◽

Reorganization Energies ◽

Electron Transfer Processes

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Potential Surface at the Reorganized State and Inner-Sphere Reorganization Energy for Diatomic Molecules in Gaseous Phase Electron-Transfer Processes from ab Initio Calculations

The Journal of Physical Chemistry ◽

10.1021/j100070a017 ◽

1994 ◽

Vol 98 (19) ◽

pp. 5049-5051 ◽

Cited By ~ 24

Author(s):

Yuxiang Bu ◽

Xinyu Song

Keyword(s):

Electron Transfer ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gaseous Phase ◽

Potential Surface ◽

Diatomic Molecules ◽

Reorganization Energy ◽

Transfer Processes ◽

Inner Sphere ◽

Electron Transfer Processes

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The inner-sphere reorganization energies for AH3 + AH3+(−) (A = B, C, N) self-exchange reactions from ab initio calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)04014-j ◽

1995 ◽

Vol 334 (1) ◽

pp. 51-58 ◽

Cited By ~ 1

Author(s):

Yuxiang Bu ◽

Zailun Yang ◽

Zhaohua Cao

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Exchange Reactions ◽

Inner Sphere ◽

Reorganization Energies

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Ab initio study of inner-sphere reorganization energy for diatomic molecules in gas-phase electron transfer processes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)90123-x ◽

1995 ◽

Vol 342 ◽

pp. 211-217 ◽

Cited By ~ 1

Author(s):

Yuxiang Bu ◽

Yuhua Zhang

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Gas Phase ◽

Diatomic Molecules ◽

Reorganization Energy ◽

Ab Initio Study ◽

Transfer Processes ◽

Inner Sphere ◽

Electron Transfer Processes

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RuIII(edta) complexes as molecular redox catalysts in chemical and electrochemical reduction of dioxygen and hydrogen peroxide: inner-sphere versus outer-sphere mechanism

RSC Advances ◽

10.1039/d1ra03293c ◽

2021 ◽

Vol 11 (35) ◽

pp. 21359-21366

Author(s):

Debabrata Chatterjee ◽

Marta Chrzanowska ◽

Anna Katafias ◽

Maria Oszajca ◽

Rudi van Eldik

Keyword(s):

Hydrogen Peroxide ◽

Electron Transfer ◽

Electrochemical Reduction ◽

Molecular Oxygen ◽

Outer Sphere ◽

Transfer Processes ◽

Edta Complexes ◽

Inner Sphere ◽

Electron Transfer Processes ◽

Sphere Mechanism

[RuII(edta)(L)]2–, where edta4– =ethylenediaminetetraacetate; L = pyrazine (pz) and H2O, can reduce molecular oxygen sequentially to hydrogen peroxide and further to water by involving both outer-sphere and inner-sphere electron transfer processes.

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Reorganization Energies of Optical Electron Transfer Processes

Advances in Inorganic Chemistry and Radiochemistry ◽

10.1016/s0065-2792(08)60281-2 ◽

1978 ◽

pp. 179-230 ◽

Cited By ~ 33

Author(s):

R.D. Cannon

Keyword(s):

Electron Transfer ◽

Transfer Processes ◽

Optical Electron ◽

Optical Electron Transfer ◽

Reorganization Energies ◽

Electron Transfer Processes

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Medium effects in weakly coupled electron-transfer processes. Calculation of inner-sphere reorganizational energies at zero ionic strength

Inorganic Chemistry ◽

10.1021/ic00319a009 ◽

1989 ◽

Vol 28 (20) ◽

pp. 3796-3799 ◽

Cited By ~ 20

Author(s):

Nita A. Lewis ◽

Yaw S. Obeng ◽

William L. Purcell

Keyword(s):

Electron Transfer ◽

Ionic Strength ◽

Medium Effects ◽

Transfer Processes ◽

Weakly Coupled ◽

Inner Sphere ◽

Electron Transfer Processes

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Solvent Reorganization and Donor/Acceptor Coupling in Electron-Transfer Processes: Self-Consistent Reaction Field Theory and ab Initio Applications

The Journal of Physical Chemistry ◽

10.1021/j100033a004 ◽

1995 ◽

Vol 99 (33) ◽

pp. 12382-12386 ◽

Cited By ~ 49

Author(s):

Yi-Ping Liu ◽

Marshall D. Newton

Keyword(s):

Field Theory ◽

Electron Transfer ◽

Ab Initio ◽

Reaction Field ◽

Transfer Processes ◽

Self Consistent ◽

Donor Acceptor ◽

Electron Transfer Processes

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Generation of the iron methylene complexes [(.eta.5-C5Me5)Fe(CO)2(:CH2)]+ X- through inner-sphere vs. outer-sphere electron-transfer processes and reactivity toward sulfur compounds

Organometallics ◽

10.1021/om00036a026 ◽

1993 ◽

Vol 12 (12) ◽

pp. 4843-4853 ◽

Cited By ~ 4

Author(s):

Jean Yves Thepot ◽

Veronique Guerchais ◽

Loic Toupet ◽

Claude Lapinte

Keyword(s):

Electron Transfer ◽

Outer Sphere ◽

Sulfur Compounds ◽

Transfer Processes ◽

Inner Sphere ◽

Outer Sphere Electron Transfer ◽

Electron Transfer Processes

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ChemInform Abstract: REORGANIZATION ENERGIES OF OPTICAL ELECTRON TRANSFER PROCESSES

Chemischer Informationsdienst ◽

10.1002/chin.197850371 ◽

1978 ◽

Vol 9 (50) ◽

Author(s):

R. D. CANNON

Keyword(s):

Electron Transfer ◽

Transfer Processes ◽

Optical Electron ◽

Optical Electron Transfer ◽

Reorganization Energies ◽

Electron Transfer Processes

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Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03297e ◽

2019 ◽

Vol 21 (31) ◽

pp. 17366-17377

Author(s):

Freja E. Storm ◽

Maria Harris Rasmussen ◽

Kurt V. Mikkelsen ◽

Thorsten Hansen

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Open System ◽

Photoinduced Electron Transfer ◽

Transfer Processes ◽

Electron Transfer Processes

The construction of open-system diabatic Hamiltonians relevant for the investigation of electron transfer processes is a computational challenge. Here all relevant parameters for Redfield propagations are extracted from ab initio computations.

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