数据链接:
官方服务:
资源简介:
Gaussian 16 (C01) calculation
应用场景:
创建时间:
2023-08-12
相关数据集
Imine formation from neat aromatic amines and benzaldehyde : optimizations using (aug)-pcseg-1 basis set and D3-BJ, single points using pcseg2 and DSD-BLYP(D3-BJ)
Input and output files from quantum chemical computation of the reaction mechanism. This work has been published as "New insights into the mechanism of Schiff base synthesis from aromatic amines in
DataCite Commons2025-04-01 更新70
Electrostatic Effects on the Reactions of Cyclohexanone Oxocarbenium Ions
Nucleophilic substitution reactions of 4-substituted cyclohexanone acetals display different selectivities depending upon the electronic nature of the substituent. Alkyl groups favor equatorial positi
NIAID Data Ecosystem60
On the 6-Exo Atom Transfer Radical Cyclization Reactions of 3-Butenyl 2-Iodoalkanoates
Bis(tributyltin)-initiated atom transfer cyclization reactions of 3-butenyl iodoalkanoates in the presence of BF3·OEt2 as the catalyst afforded the 6-exo cyclization products as a mixture of 3,4-cis-
NIAID Data Ecosystem30
New Insights into the Torquoselectivity of the Staudinger Reaction
To understand the torquoselectivity and the electronic effects of the Staudinger reaction, a study using a combination of experiments and DFT calculations has been conducted for the reactions of an un
NIAID Data Ecosystem60
Stereoselective Synthesis of P-Stereogenic Aminophosphines: Ring Opening of Bulky Oxazaphospholidines
A highly diastereoselective and efficient synthesis of P-stereogenic bulky alkyl and aryl aminophosphines that relies on ring opening of tert-butyl-oxazaphospholidine 2 is described. Ring opening with
NIAID Data Ecosystem30



