Imine formation under catalysis by protonated amine: optimizations using (aug)-pcseg-1 basis set and D3-BJ, single points using pcseg2 and DSD-BLYP(D3-BJ)
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https://figshare.com/articles/dataset/Imine_formation_under_catalysis_by_protonated_amine/9893987/4
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资源简介：
Input and output files from quantum chemical computation of the reaction mechanism. This work has been published as<br><br>"New insights into the mechanism of Schiff base synthesis from aromatic amines in the absence of acid catalyst or polar solvents" PeerJ Organic Chemistry 2, e4 (DOI: 10.7717/peerj-ochem.4)
提供机构：
Silva, Pedro
创建时间：
2020-12-29
