Allylborons DOI

Omar Arto,

Carlos Rodríguez‐Arias,

Rubén Miguélez

et al.

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Origins of Regioselectivity in CuH-Catalyzed Hydrofunctionalization of Alkenes DOI

Lingfei Hu,

Han Gao, Yanlei Hu

et al.

The Journal of Organic Chemistry, Journal Year: 2023, Volume and Issue: 88(5), P. 2750 - 2757

Published: Feb. 15, 2023

Factors controlling the regioselectivity in alkene hydrocupration were computationally investigated using energy decomposition analysis. The results demonstrate that Markovnikov-selective with electronically activated mono-substituted olefins is mostly affected by destabilizing Pauli repulsion, which due to electron delocalization effect. anti-Markovnikov-selective 1,1-dialkyl-substituted terminal dominated repulsive electrostatic interactions, because of unequal π distribution caused induction effect alkyl substituents.

Language: Английский

Citations

11
Mechanism of Co(iii)-catalyzed annulation of N-chlorobenzamide with styrene and origin of cyclopentadienyl ligand-controlled enantioselectivity DOI
Han Gao, Wujie Wang, Xiangying Lv

et al.

Organic Chemistry Frontiers, Journal Year: 2023, Volume and Issue: 10(7), P. 1643 - 1650

Published: Jan. 1, 2023

The additional substituents on BINOL-Cp ligands exert great influence both the geometries of styrene insertion transition states and major factors controlling enantioselectivity.

Language: Английский

Citations

4
How hexafluoroisopropanol solvent promotes Diels–Alder cycloadditions:ab initiometadynamics simulations DOI
Xia Zhao,

Xinmin Hu,

Xiangying Lv

et al.

Physical Chemistry Chemical Physics, Journal Year: 2023, Volume and Issue: 25(21), P. 14695 - 14699

Published: Jan. 1, 2023

The solvent effects in Diels-Alder cycloadditions were studied by using ab initio molecular dynamics simulations with explicit treatments for both substrates and solvents. Energy decomposition analysis was used to investigate the role of H-bonding networks hexafluoroisopropanol promoting reactivity regioselectivity.

Language: Английский

Citations

4
Origin of site-selectivity of hydrogen atom transfer in carbohydrate C–H alkylations via photoredox catalysis DOI
Yujie Ji,

Lingfei Hu,

Han Gao

et al.

Organic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(8), P. 2269 - 2276

Published: Jan. 1, 2024

Two major factors, i.e. , C–H σ orbital energy and BDE, account for the HAT site-selectivity of carbohydrates with quinuclidine radical cation.

Language: Английский

Citations

1
Weak Electrostatic Interactions with Bisphosphine Ligands Facilitate Reductive Elimination of PhCF3 from Pd(II) Complexes DOI
Han Gao,

Lingfei Hu,

Yanlei Hu

et al.

Chemistry - An Asian Journal, Journal Year: 2022, Volume and Issue: 18(5)

Published: Dec. 30, 2022

The origins of ligand effects on PhCF3 reductive elimination from PdII complexes were computationally investigated by using energy decomposition analysis. results indicate weak electrostatic interactions between ligands and Ph-Pd-CF3 lead to small barriers elimination. Two major factors affecting the are identified.

Language: Английский

Citations

4
Allylborons DOI

Omar Arto,

Carlos Rodríguez‐Arias,

Rubén Miguélez

et al.

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Citations

0