Acrylate Formation via Metal-Assisted C−C Coupling between CO2and C2H4:  Reaction Mechanism as Revealed from Density Functional Calculations

2003 ◽  
Vol 125 (48) ◽  
pp. 14847-14858 ◽  
Author(s):  
Gábor Schubert ◽  
Imre Pápai
Keyword(s):  
Reaction Mechanism ◽  
Density Functional Calculations ◽  
Density Functional

Density Functional Calculations on Class III Ribonucleotide Reductase:  Substrate Reaction Mechanism with Two Formates

2004 ◽  
Vol 108 (6) ◽  
pp. 2056-2065 ◽  
Author(s):  
Kyung-Bin Cho ◽  
Vladimir Pelmenschikov ◽  
Astrid Gräslund ◽  
Per E. M. Siegbahn
Keyword(s):  
Reaction Mechanism ◽  
Ribonucleotide Reductase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Class Iii

scholarly journals Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis

2020 ◽  
Author(s):  
Ebru Aksanoglu ◽  
Yee Hwee Lim ◽  
Richard Bryce
Keyword(s):  
Reaction Mechanism ◽  
Triplet State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Cost Effective ◽  
Renewable Biomass ◽  
Light Dependence ◽  
Biomass Resources

<p>The deoxydehydration of carbohydrates represents a key target to leverage renewable biomass resources chemically. Using a vanadium(V)-based catalyst, we demonstrate that it is possible to directly deoxydehydrate <i>trans</i>-cyclic diol substrates. Accompanying mechanistic characterisation of this process by density functional calculations points to an energetically tractable route for deoxydehydration of cyclic <i>trans</i>-diol substrates involving stepwise cleavage of the diol C-O bonds <i>via</i> the triplet state; experimentally, this is supported by light dependence of the reaction. Calculations also indicate that cyclic <i>cis</i>-diols and a linear diol substrate can additionally proceed by a concerted singlet DODH mechanism. This work potentially opens a new and cost-effective way to efficiently convert carbohydrates of <i>trans</i>-diol stereochemistry into alkenes. </p>

scholarly journals Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis

2020 ◽  
Author(s):  
Ebru Aksanoglu ◽  
Yee Hwee Lim ◽  
Richard Bryce
Keyword(s):  
Reaction Mechanism ◽  
Triplet State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Cost Effective ◽  
Renewable Biomass ◽  
Light Dependence ◽  
Biomass Resources

<p>The deoxydehydration of carbohydrates represents a key target to leverage renewable biomass resources chemically. Using a vanadium(V)-based catalyst, we demonstrate that it is possible to directly deoxydehydrate <i>trans</i>-cyclic diol substrates. Accompanying mechanistic characterisation of this process by density functional calculations points to an energetically tractable route for deoxydehydration of cyclic <i>trans</i>-diol substrates involving stepwise cleavage of the diol C-O bonds <i>via</i> the triplet state; experimentally, this is supported by light dependence of the reaction. Calculations also indicate that cyclic <i>cis</i>-diols and a linear diol substrate can additionally proceed by a concerted singlet DODH mechanism. This work potentially opens a new and cost-effective way to efficiently convert carbohydrates of <i>trans</i>-diol stereochemistry into alkenes. </p>

Thermische Isomerisierung eines Silenketazins zum Diazasilacyclopenten: Experimentelle und theoretische Untersuchungen

2010 ◽  
Vol 65 (2) ◽  
pp. 107-118 ◽  
Author(s):  
Martin Görth ◽  
Sascha Abraham ◽  
Stefan Schmat ◽  
Holger Ott ◽  
Dietmar Stalke ◽  
...  
Keyword(s):  
Experimental Data ◽  
Reaction Mechanism ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Lithium Salt ◽  
Structural Isomer

Lithium-tert-butylmethylhydrazonide II, Me3C(Me)C=N-NHLi, reacts with F2Si[N(CHMe2)2]2 to give Me3C(Me)C=N-NH-SiF[N(CHMe2)2]2 1. The lithium salt of 1, Me3 C(Me)C=N- N(Li)SiF[N(CHMe2)2]2, 1a, prepared in the reaction of 1 with n-C4H9Li, is substituted with F2BN(SiMe3)2 forming Me3C(Me)C=N-NBFN(SiMe3)2SiF[N(CHMe2)2]2, 2. Experiments to synthesise the silaketazine, Me3C(Me)C=N-N=Si[N(CHMe2)2], III, via LiF-elimination from 1a lead to the intramolecular formation of an N-functional 1,2-diaza-3-silacyclopentene, H2C-C(CMe3)=N- NHSi[N(CHMe2)2]2, 3, which is a structural isomer of III. The NH unit of 3 can be lithiated with n-C4H9Li. The lithium salt reacts with F2BN(SiMe3)2 forming the substituted ring compound 4. The rearrangement of the silaketazine III to the ring compound 3 is described by density functional calculations predicting a three-step reaction mechanism correlated with the experimental data. The structures of 3 and 4 are discussed in detail.

Reaction mechanism of hydrogen evolution catalysed by Co and Fe complexes containing a tetra-dentate phosphine ligand – a DFT study

2017 ◽  
Vol 19 (48) ◽  
pp. 32589-32596 ◽  
Author(s):  
Ya-Qiong Zhang ◽  
Rong-Zhen Liao
Keyword(s):  
Reaction Mechanism ◽  
Hydrogen Evolution ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Phosphine Ligand ◽  
Dft Study ◽  
Proton Reduction ◽  
Fe Complexes

The mechanism of proton reduction by mononuclear Co and Fe complexes has been elucidated by density functional calculations.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

2018 ◽  
Vol 2 (2) ◽  
Author(s):  
Jordan A. Barr ◽  
Fang-Yin Lin ◽  
Michael Ashton ◽  
Richard G. Hennig ◽  
Susan B. Sinnott
Keyword(s):  
High Throughput ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Piezoelectric Materials ◽  
Interfacial Chemistry

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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