首页/数据集/Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation

Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation

Mendeley Data2021-06-11 更新2026-04-09 收录

计算催化机理

有机合成模拟

数据链接：

https://data.mendeley.com/datasets/h8hywhyxmx 数据链接链接失效反馈

官方服务：

资源简介：

Cartesian coordinates of the molecules

应用场景：

创建时间：

2021-06-11

计算催化机理

非金属-非金属键形成反应

Recent years have witnessed a growing interest in the development of efficient copper-based catalytic systems following the Chan–Lam (CL) reaction protocol for the C–N bond formation. Though CL aminat

NIAID Data Ecosystem110

Hydroalkynylation of Enamides Using Iridium or Rhodium Complexes: DFT Study on the Mechanism and Regioselectivity

计算催化机理

有机合成DFT模拟

DFT calculations have been carried out to study the mechanisms and origin of regioselectivity in Rh- and Ir-catalyzed hydroalkynylation of enamides with terminal alkynes. The two reactions, despite be

Figshare2019-07-23 更新70

Theory and Experiment Demonstrate that Sb(V)-Promoted Methane C–H Activation and Functionalization Outcompete Superacid Protonolysis in Sulfuric Acid

甲烷C–H键活化

计算催化机理

Sb(V) in strong Brønsted acid solvents is traditionally assumed to react with light alkanes through superacid protonolysis, which results in carbocation intermediates, H2, and carbon oligomerization.

Figshare2021-10-19 更新20

Mechanism and Selectivity of Copper-Catalyzed Bromination of Distal C(sp 3 )–H Bonds

C-H键官能团化

计算催化机理

Unactivated C(sp3)–H bonds are the most challenging substrate class for transition metal-catalyzed C–H halogenation. Recently, the Yu group [Liu, T.; Myers, M. C.; Yu, J. Q. Angew. Chem., Int. Ed. 20

NIAID Data Ecosystem70

DFT Studies on Copper-Catalyzed Dearomatization of Pyridine

计算催化机理

有机金属化学

A systematic theoretical study has been performed with the aid of density functional theory (DFT) calculations on the mechanism of asymmetric 1,4-dearomatization of free pyridine with styrene and dime

NIAID Data Ecosystem30

Substituent effects and Mechanism Studies in CO2 Transformation to Benzoxazinone Derivatives as Worthwhile N-containing Heterocycles: insight from DFT simulation

资源简介：

相关数据集