scholarly journals Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement

2021 ◽  
Author(s):  
Shuichi Ebisawa ◽  
Masatoshi Hasebe ◽  
Takuro Tsutsumi ◽  
Takao Tsuneda ◽  
Tetsuya Taketsugu
Keyword(s):  
Electron Transfer ◽  
Chemical Reactions ◽  
Natural Reaction ◽  
Electronic Theory

Natural reaction orbital (NRO) is proposed as a new concept for analyzing chemical reactions from the viewpoint of the electronic theory. The pair of the occupied and virtual NROs that...

scholarly journals Resonant catalysis of thermally activated chemical reactions with vibrational polaritons

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Jorge A. Campos-Gonzalez-Angulo ◽  
Raphael F. Ribeiro ◽  
Joel Yuen-Zhou
Keyword(s):  
Electron Transfer ◽  
Chemical Kinetics ◽  
Chemical Reactions ◽  
Cavity Mode ◽  
Resonant Cavity ◽  
Quantum States ◽  
Transfer Model ◽  
Dark State ◽  
Thermally Activated ◽  
Two Hybrid

Abstract Interaction between light and matter results in new quantum states whose energetics can modify chemical kinetics. In the regime of ensemble vibrational strong coupling (VSC), a macroscopic number $$N$$ N of molecular transitions couple to each resonant cavity mode, yielding two hybrid light–matter (polariton) modes and a reservoir of $$N-1$$ N − 1 dark states whose chemical dynamics are essentially those of the bare molecules. This fact is seemingly in opposition to the recently reported modification of thermally activated ground electronic state reactions under VSC. Here we provide a VSC Marcus–Levich–Jortner electron transfer model that potentially addresses this paradox: although entropy favors the transit through dark-state channels, the chemical kinetics can be dictated by a few polaritonic channels with smaller activation energies. The effects of catalytic VSC are maximal at light–matter resonance, in agreement with experimental observations.

scholarly journals Zur Elektrochemie von Metall(O)-Verbindungen, V [1] Reaktionen von Diazadien-Metall(VIb)-carbonylkationen und -anionen / Electrochemistry of Metal(O) Compounds, V [1] Reactions of Diazadiene Metal(VIb) Carbonyl Cations and Anions

1982 ◽  
Vol 37 (3) ◽  
pp. 324-331 ◽  
Author(s):  
Heindirk torn Dieck ◽  
Ewald Kühl
Keyword(s):  
Electron Transfer ◽  
Cyclic Voltammetry ◽  
Chemical Reactions ◽  
Oxidation States ◽  
Transfer Reactions ◽  
Carbonyl Complexes ◽  
Electron Transfer Reactions ◽  
Reactions With Nucleophiles ◽  
The Stability ◽  
Subsequent Chemical

Abstract Carbonyl complexes of chromium, molybdenum and tungsten of the type DAD M(CO)4 with DAD - diazadiene (R-N=CR′-CR′=NR) are shown by cyclic voltammetry to undergo electron transfer reactions to [DAD M(CO)4]+ and [DAD M(CO)4]-. The rate of subsequent chemical reactions with nucleophiles or by loss of ligands depend on the sol-vent, the metal and the ligands' electronic and steric properties. Chromium(+I) is more readily stabilized than Mo(+I) or W(-I) while the opposite is true for the stability of the anions formed. The dimerisation of a low-coordinate species DAD Mo(CO)3 from the reduction of DAD Mo(CO)3(CH3CN) is detected electrochemically. The stabilization of oxidation states +1 and -I is briefly discussed in view of the DAD ligand properties.

scholarly journals Electronic Theory and Chemical Reactions

Nature ◽  
1948 ◽  
Vol 161 (4092) ◽  
pp. 503-503
Author(s):  
E. D. HUGHES
Keyword(s):  
Chemical Reactions ◽  
Electronic Theory

Currents in Biochemical Research 1956

PEDIATRICS ◽  
1958 ◽  
Vol 21 (4) ◽  
pp. 699-699
Author(s):  
SAMUEL J. FOMON
Keyword(s):  
Electron Transfer ◽  
Enzyme Activity ◽  
Chemical Reactions ◽  
The Past ◽  
Recent Developments ◽  
Living Organisms ◽  
Biochemical Research ◽  
Prosthetic Groups ◽  
Kinetics Of

Because most chemical reactions occurring in living organisms are catalyzed by enzymes and because recent developments in methodology have given great impetus to studies of these substances, it is perhaps not surprising that enzyme chemistry is prominently featured in a collection of essays recounting important advances in biochemical research during the past 10 years. The mechanism of synthesis of enzymes and of interaction between enzyme and substrate, the importance of certain of the prosthetic groups, co-enzymes and co-factors, electron transfer and kinetics of enzyme activity are all considered.

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