scholarly journals Theoretical Studies of Photoactive Molecular Systems: Electron Transfer, Energy Transport and Optical Spectroscopy

2012 ◽  
Author(s):  
Richard A. Friesner
Keyword(s):  
Electron Transfer ◽  
Optical Spectroscopy ◽  
Energy Transport ◽  
Theoretical Studies ◽  
Transfer Energy ◽  
Molecular Systems

THEORETICAL STUDIES ON THE COUPLING INTERACTIONS AND SELF-EXCHANGE REACTION MECHANISMS IN THE COMPLEXES OF NO WITH ONH AND NOH

2008 ◽  
Vol 07 (03) ◽  
pp. 435-446 ◽  
Author(s):  
PING LI ◽  
XIAOYAN XIE ◽  
YUXIANG BU ◽  
WEIHUA WANG ◽  
NANA WANG ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Exchange Reaction ◽  
Reaction Mechanisms ◽  
Natural Bond Orbital ◽  
Theoretical Studies ◽  
Exchange Reactions ◽  
Electron Transfer Mechanism ◽  
Proton Coupled Electron Transfer ◽  
Planar Geometries ◽  
Transfer Mechanisms

The coupling interactions and self-exchange reaction mechanisms between NO and ONH (NOH) have been systematically investigated at the B3LYP/6-311++G** level of theory. All the equilibrium complexes are characterized by the intermolecular H-bonds and co-planar geometries. The cisoid NOH/ON species is the most stable one among all the complexes considered due to the formation of an N – N bond. Moreover, all the cisoid complexes are found to be more stable than the corresponding transoid ones. The origin of the blueshifts occurring in the selected complexes has been explored, employing the natural bond orbital (NBO) calculations. Additionally, the proton transfer mechanisms for the self-exchange reactions have been proposed, i.e. they can proceed via the three-center proton-coupled electron transfer or five-center cyclic proton-coupled electron transfer mechanism.

Theoretical studies of electron transfer through dendrimeric architecture

2006 ◽  
Vol 124 (4) ◽  
pp. 044909
Author(s):  
Dipankar Rana ◽  
Gautam Gangopadhyay
Keyword(s):  
Electron Transfer ◽  
Theoretical Studies

DFT study of free radical scavenging activity of erodiol

2013 ◽  
Vol 67 (11) ◽  
Author(s):  
Zoran Marković ◽  
Jelena Đorović ◽  
Milan Dekić ◽  
Milanka Radulović ◽  
Svetlana Marković ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Hydrogen Atom Transfer ◽  
Free Radical Scavenging ◽  
Single Electron Transfer ◽  
Transfer Energy ◽  
Dissociation Enthalpy ◽  
Proton Dissociation ◽  
Transfer Mechanisms

AbstractAntioxidant activity of erodiol was examined at the M05-2X/6-311+G(d,p) level of theory in the gas and aqueous phases. The structure and energy of radicals and anions of the most stable erodiol rotamer were analyzed. To estimate antioxidant potential of erodiol, different molecular properties were examined: bond dissociation enthalpy, proton affinity together with electron transfer energy, and ionization potential followed by proton dissociation enthalpy. It was found that hydrogen atom transfer is the prevailing mechanism of erodiol behavior in gas; whereas single electron transfer followed by proton transfer and sequential proton loss electron transfer mechanisms represent the thermodynamically preferred reaction paths in water.

Nonlinear optical spectroscopy of molecular systems

1983 ◽  
Vol 16 (10) ◽  
pp. 376-385 ◽  
Author(s):  
R. M. Hochstrasser ◽  
H. P. Trommsdorff
Keyword(s):  
Optical Spectroscopy ◽  
Nonlinear Optical ◽  
Nonlinear Optical Spectroscopy ◽  
Molecular Systems

Comparing statistical predictions of quantum particle transit times in molecular systems to experimental measurements

2019 ◽  
Vol 18 (08) ◽  
pp. 1950039
Author(s):  
Gloria Bazargan ◽  
Evan Curtin ◽  
Karl Sohlberg
Keyword(s):  
Electron Transfer ◽  
Quantum Particle ◽  
Essential Feature ◽  
Probabilistic Method ◽  
Intramolecular Proton Transfer ◽  
Nanoscale Systems ◽  
Molecular Systems ◽  
Quantum Particles ◽  
Transit Times ◽  
Transfer Times

The movement of quantum particles between distinct spatial regions is an essential feature of nanoscale devices. Consequently, theoretical methods for characterizing the transit time associated with this movement may aid in identifying and refining nanoscale systems with desirable transport properties. Herein, we explore the utility and range of validity of a recently reported probabilistic method for quantifying the timescale of quantum particle transit. The method is applied to intramolecular proton transfer in dicarbonyl compounds, and electron transfer in donor-bridge-acceptor molecules. Direct comparison is made between statistical predictions of proton and electron transfer times and corresponding transfer times deduced from the previously reported experimental observables. Insights provided by the method into the path of flow of probability density are discussed.

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