DFT calculation files

Figshare2021-02-07 更新2026-04-28 收录

计算化学模拟

催化反应机理

数据链接：

https://figshare.com/articles/dataset/DFT_calculation_files/13726414 数据链接链接失效反馈

官方服务：

资源简介：

DFT calculation output files for "Highly selective skeletal isomerization of cyclohexene over zeolite-based catalysts for high-purity methylcyclopentene production"

创建时间：

2021-02-07

烟气多污染物协同控制数据集

烟气处理

催化反应机理

本数据集包括烟气多污染物协同控制技术研究，主要数据包括催化活性分析、X射线衍射（XRD）、N2吸附脱附、扫描电子显微镜（SEM）、透射电子显微镜（TEM）、X射线光电子能谱（XPS）、H2程序升温还原（H2-TPR）、NH3程序升温脱附（NH3-TPD）、DFT计算和原位DRIFTs、XRD物相分析、SEM/TEM/AC-HAAF-STEM结构观测、XPS组成分析、XAS和其他谱学分析，以及原位反

国家基础学科公共科学数据中心90

Multiple Transformations of 2‑Alkynyl-1,8-bis(dimethylamino)naphthalenes into Benzo[ g ]indoles. Pd/Cu-Dependent Switching of the Electrophilic and Nucleophilic Sites in Acetylenic Bond and a Puzzle of Porcelain Catalysis

催化反应机理

有机电环化反应

By means of Sonogashira reaction, a series of 2-alkynyl- and 2,7-dialkynyl derivatives of 1,8-bis(dimethylamino)naphthalene (“proton sponge”) have been obtained from the corresponding iodides. It w

NIAID Data Ecosystem60

Regioselectivity in the Iridium-Catalyzed [2 + 2 + 2] Cycloaddition of Unsymmetrical α,ω -Diynes with Nitrile: A DFT Study

催化反应机理

密度泛函理论计算

The high regioselectivity of the iridium-catalyzed [2 + 2 + 2] cycloaddition of unsymmetrical α,ω-diynes with nitriles was experimentally determined by Takeuchi and co-workers. In the present study, t

NIAID Data Ecosystem30

Facile C(sp 2 )/OR Bond Cleavage by Ru or Os

金属有机化学机理

计算化学模拟

Os(H)3ClL2 (L = PiPr3 or PtBu2Me) are shown to be useful “precursors” to “OsHClL2”, which react with vinyl ethers to form first an η2-olefin adduct and then isomerize to the carbenes, OsHCl[CMe(OR)]L2

NIAID Data Ecosystem60

Characterization of a transient high-valent nonheme Fe(V)=O species by means of a combined time-resolved UV-Vis/XAS investigation

催化反应机理

时间分辨光谱

Selective C-H bond oxidation is one of the main goals in organic chemistry and the use of non-heme iron catalysts has emerged as one of its most promising approaches. Highly reactive Fe(V)=O intermedi

ESRF Portal2025-01-01 更新40

DFT calculation files

资源简介：

相关数据集