Theoretical Studies for the Structural Properties and Electron Transfer Reactivity of C4H5N/C4H5N+Coupling System

2003 ◽  
Vol 107 (10) ◽  
pp. 1584-1596 ◽  
Author(s):  
Qiao Sun ◽  
Yuxiang Bu ◽  
Mei Qin
Keyword(s):  
Electron Transfer ◽  
Structural Properties ◽  
Theoretical Studies ◽  
Coupling System

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.

Experimental and Theoretical Studies of a Pyridylvinyl(benzoate) Based Coordination Polymer Structure

CrystEngComm ◽  
2021 ◽  
Author(s):  
Yuri Dezotti ◽  
Manoel Victor Frutuoso Barrionuevo ◽  
Ingrid Fernandes Silva ◽  
Marcos A Ribeiro ◽  
Rafael Añez ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Structural Properties ◽  
Polymer Structure ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

The electronic, adsorption and structural properties of a layered coordination polymer (CP), the {[Cu(3,4-pvb)2]·x(dmf)·y(H2O)}n (x=4; y=0 or x=3.5; y=1), formed by the coordination of {3-[2-(4-pyridyl)vinyl]}benzoate (3,4-pvb-) to copper(II), was studied...

scholarly journals Structural Properties of G,T-Parallel Duplexes

2010 ◽  
Vol 2010 ◽  
pp. 1-11 ◽  
Author(s):  
Anna Aviñó ◽  
Elena Cubero ◽  
Raimundo Gargallo ◽  
Carlos González ◽  
Modesto Orozco ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Theoretical Calculations ◽  
Md Simulations ◽  
Theoretical Studies ◽  
Duplex Structure ◽  
Strong Stabilization ◽  
The Stability ◽  
The Impact

The structure of G,T-parallel-stranded duplexes of DNA carrying similar amounts of adenine and guanine residues is studied by means of molecular dynamics (MD) simulations and UV- and CD spectroscopies. In addition the impact of the substitution of adenine by 8-aminoadenine and guanine by 8-aminoguanine is analyzed. The presence of 8-aminoadenine and 8-aminoguanine stabilizes the parallel duplex structure. Binding of these oligonucleotides to their target polypyrimidine sequences to form the corresponding G,T-parallel triplex was not observed. Instead, when unmodified parallel-stranded duplexes were mixed with their polypyrimidine target, an interstrand Watson-Crick duplex was formed. As predicted by theoretical calculations parallel-stranded duplexes carrying 8-aminopurines did not bind to their target. The preference for the parallel-duplex over the Watson-Crick antiparallel duplex is attributed to the strong stabilization of the parallel duplex produced by the 8-aminopurines. Theoretical studies show that the isomorphism of the triads is crucial for the stability of the parallel triplex.

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
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