DFT Featurization of 730 Commercially Available Boronic Acids
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下载链接：
https://zenodo.org/record/7540224
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资源简介：
Dataset of DFT calculated features of 730 commercially available boronic acids.
Software, scripts, input data, and workflow:
https://github.com/Gademann-UZH/Chemical-Space-Generation
Archived version, see
DOI: 10.5281/zenodo.7540235
Publication, see:
Mechanistic Studies and Data Science-Guided Exploration of Bromotetrazine Cross-Coupling
Lukas V. Hoff, Gleb A. Chesnokov, Anthony Linden, and Karl Gademann
ACS Catalysis 2022 12 (15), 9226-9237
DOI: 10.1021/acscatal.2c01813
V1.1: Corrected calculations for OB(O)C1=CC=C(C=C1)C(=C(/C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O)\C1=CC=CC=C1 and for OB(O)C1=CC(F)=C(OCCCN2CCOCC2)C=C1.
创建时间：
2023-08-15
