Computational Supporting Information for How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction

The updated version of the dataset contains all original computational results, including validation of the level of theory, molecular structures, and analysis spreadsheets that are in support of our experimental observations of spontaneous reactivity of anthralin/dithranol molecule with molecular oxygen without any catalyst or co-substrate.<br> The paper was published in Journal of Organic Chemistry, 2020, 85(2), 1315–1321 (DOI: 10.1021/acs.joc.9b03133). In the meantime, the science was also also presented at the 8th ELSI Symposium, Tokyo Institute of Technology, Tokyo (Japan); February 3-7, 2020 in the context of molecular catalysis and their role in the chemical evolution of the building blocks of life. This version also has an important update that is being exclusively published here on Zenodo. The selected level of theory (MN15 functional with triple-zeta quality basis set supplemented with BOTH diffuse and polarization basis functions) is further confirmed to be one of the most reasonable one among 98 commonly used functionals.本数据集的更新版本包含全部原始计算结果，涵盖理论水平验证（level of theory）、分子结构与分析数据表，用于佐证我们的实验观测：蒽林（anthralin，又称二羟蒽酮dithranol）分子在无任何催化剂或共底物的条件下，可与分子氧发生自发反应。 相关论文已发表于《有机化学杂志》（Journal of Organic Chemistry）2020年第85卷第2期，页码范围1315–1321，DOI为10.1021/acs.joc.9b03133。 与此同时，该项研究成果还于2020年2月3日至7日在日本东京工业大学（Tokyo Institute of Technology）举办的第8届ELSI研讨会（ELSI Symposium）上进行了汇报，汇报主题为分子催化及其在生命构筑单元的化学演化中所发挥的作用。 本版本还包含一项重要更新，该更新将独家在泽诺多（Zenodo）平台发布。 本次选用的理论计算水平为：采用MN15泛函（MN15 functional）与三重ζ质量基组（triple-zeta quality basis set），并同时补充弥散基函数（diffuse basis functions）与极化基函数（polarization basis functions）；经进一步验证，该计算水平是98种常用泛函中最为合理的选择之一。