Replication data of Kästner group for: "Tethering chiral Rh diene complexes i...

B2FIND2026-04-29 收录

计算化学模拟

杂金属配合物

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https://b2find.eudat.eu/dataset/d6d9aaa0-b84d-5df6-8b80-14e17664e4f7 数据链接链接失效反馈

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In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore,...

Synthesis and Coordination Chemistry of a Novel Bidentate Phosphine: 6-(Diphenylphosphino)-1,3,5-triaza-7-phosphaadamantane (PTA-PPh 2 )

有机磷化学

杂金属配合物

The upper rim of 1,3,5-triaza-7-phosphaadamantane (PTA) has been modified for the first time. Lithiation of PTA, with n-butyllithium, resulted in deprotonation of an α-phosphorus methylene and the for

NIAID Data Ecosystem70

Di-, Tri-, and Tetranuclear Zinc Hydroxamate Complexes as Structural Models for the Inhibition of Zinc Hydrolases by Hydroxamic Acids

杂金属配合物

酶抑制机制

Attempts to produce Zn analogues of the structural model complexes [M2(μ-O2CR)2(O2CR)2(μ-H2O)(tmen)2] (M = Ni, Co, Mn; R = CH3, C(CH3)3, CF3) by the reaction of a series of zinc carboxylates with N,N,

NIAID Data Ecosystem50

Bimodal Evans–Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)–H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study

反应动力学

计算化学模拟

The applicability of the Evans–Polanyi (EP) relationship to HAT reactions from C(sp3)–H bonds to the cumyloxyl radical (CumO•) has been investigated. A consistent set of rate constants, kH, for HAT f

Figshare2021-07-26 更新20

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

Mechanism of N–N Bond Formation by Transition Metal–Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases

酶催化机制

计算化学模拟

Nitric oxide (NO) has a number of important biological functions, including nerve signaling transduction, blood pressure control, and, at higher concentrations, immune defense. A number of pathogenic

Figshare2018-04-02 更新20

Replication data of Kästner group for: "Tethering chiral Rh diene complexes i...

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