Digitális bölcsészet

Maróthy, Szilvia

doi:10.1556/9789634545781

Cited by 3 publications

(3 citation statements)

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“…All of the DFT calculations were performed with the Gaussian 09 software package . Optimized structures of selected intermediates and transition states were visualized by XYZviewer software developed by de Marothy …”

Section: Computational Detailsmentioning

confidence: 61%

DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

Lin

2019

J. Org. Chem.

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Density functional theory calculations were carried out to study the reaction mechanisms of Ag(I)-and Zn(II)-catalyzed amination of unsaturated N-acylpyrazoles with azodicarboxylates. Our theoretical investigation focused on the origin of the metal-controlled regioselectivity (γ-versus α-amination). Through our calculations, it was found that the amination reactions occur via metal-dienolate intermediates, in which the Ag(I) center prefers to coordinate with the α-carbon or the pyrazolyl N-donor site of the dienolate ligand, while the Zn(II) center prefers to coordinate with the O-donor of the dienolate ligand. The different site preferences for coordination with dienolate between the Ag(I) and Zn(II) metal centers play the key roles in the different regioselectivity observed experimentally.

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Section: Computational Detailsmentioning

confidence: 61%

DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

Lin

2019

J. Org. Chem.

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“…The selected key structures of the optimized intermediates were visualized using the XYZviewer software developed by de Marothy. 19 All of the calculations were performed with the Gaussian 09 software package. 20…”

Section: Methodsmentioning

confidence: 99%

Insights into the mechanism and selectivity of the Rh(i)-catalyzed cycloisomerization reaction of benzylallene-alkynes involving C–H bond activation

2023

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“…In all Gibbs energy profiles discussed, solvation-corrected relative Gibbs energies (kcal/mol) are employed. Selected structures of the optimized intermediates and transition states were visualized by the XYZviewer software developed by de Marothy . Basis set dependence was also examined by optimizing those species involved in the selectivity-determining step using 6-311+G** for nonheavy elements.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Studies on Rh-Catalyzed Cycloisomerization of Homopropargylallene-Alkynes through C(sp³)–C(sp) Bond Activation

Ren

Lin

2020

ACS Catal.

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A systematic theoretical study has been carried out with the aid of density functional theory (DFT) calculations on the mechanism of the Rh-catalyzed cycloisomerization of homopropargylallene-alkynes through C(sp3)–C(sp) bond activation. The DFT results indicate that the catalytic cycle is divided into four main processes involving oxidative coupling, insertion, 1,3-alkyl migration, and 1,2-alkyl migration or 1,2-H migration. It is found that a Rh(I) Fischer carbene intermediate, which is derived from the third process 1,3-alkyl migration, selectively determines the formation of the six/five/five tricycle Product 1 or the six/five/four tricycle Product 2, depending on the substitutes on the substrates. The origin of cycloisomerization product selectivity has also been addressed.

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Digitális bölcsészet

Cited by 3 publications

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DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

Insights into the mechanism and selectivity of the Rh(i)-catalyzed cycloisomerization reaction of benzylallene-alkynes involving C–H bond activation

Theoretical Studies on Rh-Catalyzed Cycloisomerization of Homopropargylallene-Alkynes through C(sp³)–C(sp) Bond Activation

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Digitális bölcsészet

Cited by 3 publications

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DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

DFT Studies on Metal-Controlled Regioselective Amination of N-Acylpyrazoles with Azodicarboxylates

Insights into the mechanism and selectivity of the Rh(i)-catalyzed cycloisomerization reaction of benzylallene-alkynes involving C–H bond activation

Theoretical Studies on Rh-Catalyzed Cycloisomerization of Homopropargylallene-Alkynes through C(sp3)–C(sp) Bond Activation

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Theoretical Studies on Rh-Catalyzed Cycloisomerization of Homopropargylallene-Alkynes through C(sp³)–C(sp) Bond Activation