Theoretical Study of One-electron Redox Potentials of Some NADH Model Compounds

2010 ◽  
Vol 28 (1) ◽  
pp. 72-80 ◽  
Author(s):  
Huajing Wang ◽  
Xiongyi Huang ◽  
Rong Shen ◽  
Lei Rui ◽  
Yao Fu
Keyword(s):  
Theoretical Study ◽  
Redox Potentials ◽  
Model Compounds

scholarly journals Substitution Effect on the Charge Transfer Processes in Organo-Imido Lindqvist-Polyoxomolybdate

Molecules ◽  
2018 ◽  
Vol 24 (1) ◽  
pp. 44 ◽  
Author(s):  
Patricio Hermosilla-Ibáñez ◽  
Kerry Wrighton-Araneda ◽  
Walter Cañón-Mancisidor ◽  
Marlen Gutiérrez-Cutiño ◽  
Verónica Paredes-García ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Bathochromic Shift ◽  
Substitution Effect ◽  
Spectroscopic Properties ◽  
Electrochemical Studies ◽  
Redox Potentials ◽  
Metal Centre ◽  
Transfer Processes ◽  
Organic Fragment

Two new aromatic organo-imido polyoxometalates with an electron donor triazole group ([n-Bu4N]2[Mo6O18NC6H4N3C2H2]) (1) and a highly conjugated fluorene ([n-Bu4N]2[Mo6O18NC13H9]) (2) have been obtained. The electrochemical and spectroscopic properties of several organo-imido systems were studied. These properties were analysed by the theoretical study of the redox potentials and by means of the excitation analysis, in order to understand the effect on the substitution of the organo-imido fragment and the effect of the interaction to a metal centre. Our results show a bathochromic shift related to the charge transfer processes induced by the increase of the conjugated character of the organic fragment. The cathodic shift obtained from the electrochemical studies reflects that the electronic communication and conjugation between the organic and inorganic fragments is the main reason of this phenomenon.

Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds

2014 ◽  
Vol 28 (2) ◽  
pp. 980-986 ◽  
Author(s):  
Gang Li ◽  
Lu Li ◽  
Lei Shi ◽  
Lijun Jin ◽  
Zichao Tang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Model Compounds ◽  
Pyrolysis Mechanism

Intentional Hydrophilization of Aromatic Hydrocarbon Model Compounds: A Theoretical Study

Graphene ◽  
2014 ◽  
Vol 2 (2) ◽  
pp. 101-112
Author(s):  
L. Hykrdová ◽  
M. Bouša ◽  
J. Jirkovský
Keyword(s):  
Aromatic Hydrocarbon ◽  
Theoretical Study ◽  
Model Compounds

scholarly journals Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies

2019 ◽  
Vol 30 (5) ◽  
pp. 1957-1970
Author(s):  
Patrycja Sitek ◽  
Aleksandra Chmielowska ◽  
Maria Jaworska ◽  
Piotr Lodowski ◽  
Marzena Szczepańska
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes ◽  
Binding Energies ◽  
Transfer Reactions ◽  
Redox Potentials ◽  
Methyl Transfer ◽  
Cobalt And Nickel

Sr(Hg1–xSnx)4: variations of the EuIn4-type structure

2015 ◽  
Vol 70 (4) ◽  
pp. 265-277
Author(s):  
Marco Wendorff ◽  
Caroline Röhr
Keyword(s):  
Density Functional ◽  
Valence Electron ◽  
Theoretical Study ◽  
Building Blocks ◽  
Type Structure ◽  
Intermediate Valence ◽  
Model Compounds ◽  
Functional Theory ◽  
X Ray ◽  
Successive Substitution

AbstractStarting from the new compound SrHg2Sn2, which is isoelectronic and also isotypic to the indide SrIn4, the successive substitution of Sn against the electron poor Hg has been investigated in a combined synthetic, crystallographic, and bond-theoretical study. Along the 1:4 section Sr(Hg1–xSnx)4 a series of compounds with Sn contents x between 0.5 and 0.2 were synthesized from stoichiometric ratios of the elements. Their crystal structures, which represent three different variants of the EuIn4-type structure, have been determined using single crystal X-ray data. The most electron rich compound SrHg2Sn2 crystallizes in the original EuIn4-type [monoclinic, C2/m, a = 1257.9(14), b = 490.1(4), c = 997.8(12) pm, β = 117.60(6)°, Z = 4, R1 = 0.0838], with a fully ordered Hg and Sn distribution. The four atom sites form two different folded ladders with an alternating Hg/Sn distribution. Like in the KHg2-type, the ladders are connected via six-membered rings. In between, double tubes with an internal Sn–Sn bond are connected via further Sn–Sn bonds to form sheets similar to those observed in SiAs. The most electron-poor phase SrHg3.2Sn0.8 crystallizes in a strongly distorted variant of this structure [a = 1172.8(4), b = 497.9(2), c = 1010.0(4) pm, β = 118.860(7)°, Z = 4, R1 = 0.0549]. Herein, additional Hg–Hg bonds are formed, and the open tubes are distorted into rods of edge-sharing rhombohedra resembling the structure motifs of elemental Hg. At an intermediate valence electron (v.e.) number, i.e., in SrHg2.5Sn1.5, an isomorphous tripled superstructure (a = 2704.4(5), b = 493.87(7), c = 1197.1(2) pm, β = 90.838(14)°, Z = 12, R1 = 0.0475) occurs, where the building blocks of the two variants of the EuIn4-type structure alternate in a 1:2 ratio. The bonding situation and the “coloring,” i.e., the Hg/Sn distribution in the polyanionic network, are discussed considering the different sizes of the atoms and the charge distribution (Bader AIM charges), which has been calculated within the framework of the FP-LAPW density functional theory for SrHg2Sn2 and the model compounds “SrHg3Sn” and “SrHg4.”

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