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Twenty chemical reaction reactants, products and transition state structures.
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li, bowen创建时间：
2024-09-18
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Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-Pairing
The mechanism of permanganate-mediated dual C–H oxidation of complex diketopiperazines has been examined with density functional theory computations. The products of these oxidations are enabling int
NIAID Data Ecosystem60
Ethenoadenine Precursor 7,8-dihydro-7-hydroxy-imidazo[2,1-i]purine TS
The reaction of chloroacetaldehyde with adenine to form ethenoadenine has been modelled: this is a transition state structure at the 6-31G(d) level of theory using the wB97X-D functional. When chloroa
DataCite Commons2025-06-01 更新50
Rappe, TS1, cyclopropyl ring closure, cis Def2-TZVPP, syn planar, G = -5379.154883 IRC
Gaussian 16 (C01) calculation
Zenodo2025-01-13 更新20
trans-Mutation at Gold(III): A Mechanistic Study of a Catalytic Acetylene Functionalization via a Double Insertion Pathway
The Au(III) complex Au(tpy)(OAcF)2 (OAcF = OCOCF3; tpy = 2-(p-tolyl)pyridine) catalyzes the anti addition of trifluoroacetic acid (HOAcF) to acetylene to furnish vinyl trifluoroacetate. The Au(II
acs.figshare.com2023-06-03 更新60
Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2λ 4 -oxazaborines and Their Rearrangement to 1,2,4,3λ 4 -Triazaborines
The reaction of substituted benzenediazonium tetraphenylborates with the β-enaminones derived from pentane-2,4-dione, 1-phenylbutane-1,3-dione, and 1,4-diphenylbutane-1,3-dione with a primary or secon
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