PE - A/E - Sc-Exo - C4-Exo - SePh-Exo - MeCN

Figshare2013-11-01 更新2026-04-29 收录

催化机理

计算化学模拟

数据链接：

https://figshare.com/articles/dataset/PE_A_E_Sc_Exo_C4_Exo_SePh_Exo_MeCN/766334 数据链接链接失效反馈

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资源简介：

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.

创建时间：

2013-11-01

Mechanistic Study on Platinum-Catalyzed Domino Reaction of Benziodoxole and Pyrrole Homopropargylic Ethers for Indole Synthesis

有机合成机理

计算化学模拟

Benzene ring functionalization provides useful alternatives to access indole derivatives and has received much attention in recent years. In this work, the mechanism of Pt(II)-catalyzed cyclization/a

NIAID Data Ecosystem10

Catalyst Activation by Loss of Cyclopentadienyl Ligands in Hydrogen Transfer Catalysis with Cp*IrIII Complexes

氢化催化

催化机理

The activity of the two related complexes [Cp*Ir(IMe)2X]BF4 (X = Cl (1), H (2)) in transfer hydrogenation from isopropyl alcohol to acetophenone was investigated. The results suggest that the common

Figshare2016-02-18 更新00

Additive-controlled Regio-switching in Ni-catalyzed Enantioselective Hydrophosphination of Unactivated Alkenes

不对称催化

计算化学模拟

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper " Additive-controlled Regio-switching in Ni-catalyzed Enantioselective

Zenodo2026-01-07 更新00

Role of Solvent Coordination on the Structure and Dynamics of ansa -Zirconocenium Ion Pairs in Aromatic Hydrocarbons

催化机理

离子对动力学

The solution structure and dynamics of three prototypical bis-indenyl ansa-zirconocenium methyl cations (Me2Si(2-methyl-4-phenyl-6-tert-butylindenyl)2ZrMe+, [1Me]+; Me2Si(2,4-dimethylindenyl)2ZrMe+,

NIAID Data Ecosystem10

Proline - B3LYP/6-311G(d,p) - No Solvent - Syn TS

量子化学计算

催化机理

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.

Figshare2013-11-01 更新00