DFT Runs for Figure 3

Name: DFT Runs for Figure 3
Creator: Vaddadi, Sai Mahit
Published: 2024-01-31T00:00:00+08:00

Figshare2024-01-31 更新2026-04-08 收录

密度泛函理论计算

反应机理

数据链接：

https://figshare.com/articles/dataset/DFT_Runs_for_Figure_3/25121999/1 数据链接链接失效反馈

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资源简介：

Conformational Sampling and IRC runs for Figures 3B-3C in the EGAT paper and respective SI figures.

提供机构：

Vaddadi, Sai Mahit

创建时间：

2024-01-31

Reactions of an Arylrhodium Complex with Aldehydes, Imines, Ketones, and Alkynones. New Classes of Insertion Reactions

有机铑配合物插入反应

反应机理

Organorhodium complexes of the general formula (DPPE)Rh(pyridine)(R) (R = p-tol (2a) and CH2SiMe3 (2b), DPPE = 1,2-bis(diphenylphosphino)ethane) were prepared from [(DPPE)Rh(μ-Cl)]2, pyridine, and p-t

NIAID Data Ecosystem30

Chemical Equilibria and Kinetics in Aqueous Solutions of Zymonic Acid

溶液化学平衡

反应机理

The chemistry of pyruvic acid is of great interest due to its essential role in metabolism for all life and its role in atmospheric chemistry. Pyruvic acid under a wide range of conditions, including

NIAID Data Ecosystem10

Experimental and Theoretical Studies of the Hydrogenation of α,β-Unsaturated Acids by an 18e Hydride Carbonylniobocene Complex

金属有机催化氢化

反应机理

The reaction of the niobocene complex [Nb(η5-C5H4SiMe3)2(H)(CO)] (1) with α,β-unsaturated acids, namely, fumaric and maleic acids, and methylfumarate ester yielded the corresponding carboxylato-cont

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Cyclopentadienyl Yttrium Ene-Diamido Complexes: Coupling of the Ene-Diamido Ligand with Isocyanate

稀土金属有机化学

反应机理

The yttrium ene-diamido complexes supported by Cp (C5H5) and Cp* (C5Me5) ligands have been synthesized and characterized. The reactions of the Cp* derivative with the isocyanate ArNCO (Ar = 2,6-iPr2C6

Figshare2016-02-14 更新10

Log files (field 0.1 V/A)

量子化学计算

反应机理

Gaussian log files for all ground state and transition state structures.

Figshare2024-11-17 更新10