A DFT study on NHC-catalyzed intramolecular aldehyde–ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC

2016 ◽  
Vol 14 (27) ◽  
pp. 6577-6590 ◽  
Author(s):  
Wei Zhang ◽  
Yang Wang ◽  
Donghui Wei ◽  
Mingsheng Tang ◽  
Xinju Zhu
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
Dft Method ◽  
Dft Study

A computational study on NHC-catalyzed intramolecular aldehyde–ketone crossed-benzoin reaction has been performed using a DFT method.

scholarly journals Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism

2020 ◽  
Vol 11 (1) ◽  
pp. 257-263 ◽  
Author(s):  
Gianluca Casotti ◽  
Gianluca Ciancaleoni ◽  
Filippo Lipparini ◽  
Chiara Nieri ◽  
Anna Iuliano
Keyword(s):  
Reaction Mechanism ◽  
Addition Reaction ◽  
Computational Study ◽  
Conjugate Addition

The reaction mechanism of a new conjugate addition reaction of organozinc halides to enones is disclosed by a combined experimental/computational study.

Mechanistic insight into the selective trans-1,4-polymerization of butadiene by terpyridine–iron(II) complexes — A computational study

2009 ◽  
Vol 87 (10) ◽  
pp. 1392-1405 ◽  
Author(s):  
Sven Tobisch
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Dft Method ◽  
Chain Growth ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Insertion Mechanism ◽  
Trans Regulation ◽  
Insight Into

The density functional theory (DFT) method has been employed to unravel mechanistic intricacies of the 1,4-polymerization of 1,3-butadiene mediated by the [(η3-RC3H4)FeII(C15H11N3)(η2-C4H6)]+ terpyridine–iron(II) active catalyst species. The π-allyl-insertion mechanism is operative for chain growth, whilst the alternative σ-allyl-insertion mechanism has been explicitly demonstrated as being inoperable. This study elucidates the mechanism of cis–trans regulation and unveils the factors that govern the observed high trans-1,4 stereoselectivity, in particular, the discriminative role of allylic isomerization. An atactic trans-1,4-polydiene is expected from polymerization of a terminally monosubstituted butadiene, the experimental results of which have not been reported thus far.

Theoretical investigations toward TMEDA-catalyzed [2 + 4] annulation of allenoate with 1-aza-1,3-diene: mechanism, regioselectivity, and role of the catalyst

RSC Advances ◽  
2016 ◽  
Vol 6 (75) ◽  
pp. 70723-70731 ◽  
Author(s):  
Yan Qiao ◽  
Wanjing Yang ◽  
Donghui Wei ◽  
Junbiao Chang
Keyword(s):  
Computational Study ◽  
Dft Method ◽  
Theoretical Investigations

A computational study on the reaction between allenoate and 1-aza-1,3-diene catalyzed by TMEDA has been performed using the DFT method.

Remote N–H Activation of Indole Aldehyde: An Investigation on Mechanism, Origin of Selectivities, and Role of the Catalyst

2022 ◽  
Author(s):  
Abhijit Shyam ◽  
Amit Kumar Pradhan ◽  
Paritosh Mondal
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory

Density functional theory (DFT) method has been utilised to predict the reaction mechanism of the N-heterocyclic carbene (NHC) catalysed remote N–H activation in indole aldehyde for the synthesis of enantiomerically...

scholarly journals Hydrophosphorylation of aliphatic alkynes catalyzed by CuNPs/ZnO for the synthesis of vinyl phosphonates. A DFT study on the reaction mechanism

RSC Advances ◽  
2017 ◽  
Vol 7 (30) ◽  
pp. 18707-18713 ◽  
Author(s):  
Leandro Fortunato ◽  
Yanina Moglie ◽  
Viviana Dorn ◽  
Gabriel Radivoy
Keyword(s):  
Reaction Mechanism ◽  
Essential Role ◽  
Catalyst Support ◽  
Dft Study ◽  
Vinyl Phosphonates

A DFT study on the reaction mechanism for the synthesis of vinyl phosphonates catalyzed by CuNPs/ZnO. Essential role of the solvent and the catalyst support.

A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted α-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts

2016 ◽  
Vol 14 (11) ◽  
pp. 3130-3141 ◽  
Author(s):  
Linjie Zheng ◽  
Mingsheng Tang ◽  
Yang Wang ◽  
Xiaokang Guo ◽  
Donghui Wei ◽  
...  
Keyword(s):  
Dft Method ◽  
Dft Study ◽  
Intramolecular Cyclizations

The detailed mechanisms and stereoselectivities of PBu3-catalyzed intramolecular cyclizations for the formation of functionalized pyrrolidines have been investigated using a DFT method.

A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

2003 ◽  
Vol 68 (3) ◽  
pp. 489-508 ◽  
Author(s):  
Yinghong Sheng ◽  
Jerzy Leszczynski
Keyword(s):  
Computational Study ◽  
Relativistic Effects ◽  
Dft Method ◽  
Basis Set ◽  
Rare Gas ◽  
Geometrical Parameters ◽  
Minor Effect ◽  
Dissociation Energies ◽  
Equilibrium Geometries

The equilibrium geometries, harmonic vibrational frenquencies, and the dissociation energies of the OCH+-Rg (Rg = He, Ne, Ar, Kr, and Xe) complexes were calculated at the DFT, MP2, MP4, CCSD, and CCSD(T) levels of theory. In the lighter OCH+-Rg (Rg = He, Ne, Ar) rare gas complexes, the DFT and MP4 methods tend to produce longer Rg-H+ distance than the CCSD(T) level value, and the CCSD-calculated Rg-H+ bond lengths are slightly shorter. DFT method is not reliable to study weak interaction in the OCH+-He and OCH+-Ne complexes. A qualitative result can be obtained for OCH+-Ar complex by using the DFT method; however, a higher-level method using a larger basis set is required for the quantitative predictions. For heavier atom (Kr, Xe)-containing complexes, only the CCSD method predicted longer Rg-H+ distance than that obtained at the CCSD(T) level. The DFT method can be applied to obtain the semiquantitative results. The relativistic effects are expected to have minor effect on the geometrical parameters, the H+-C stretching mode, and the dissociation energy. However, the dissociation energies are sensitive to the quality of the basis set. The nature of interaction between the OCH+ ion and Rg atoms was also analyzed in terms of the interaction energy components.

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)].

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

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