Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products

Data related to the figures, diagrams and tables of the published article in 'iScience', 2020, 23 (8), p.101377. The archives correspond on the one hand, to a document with the complementary information of the transparent methods of figures S1-S113, schemes S1-S8 and tables S1 and S2 of the article published in 'iScience', 2020, 23 (8), p.101377 and on the other hand, a file with cartesian coordinate data and energies related to "Figure 4. DFT-Optimized Pathway (Relative Energies to Pd (0) in kcal / mol) for the Activation of Catalysts 6, 11), and 12 6 = IPr, 11 = SIPr, 12 = IPr *, [Pd (NHC) (m-Cl) Cl] 2" from the same published article mentioned above

本数据集关联发表于《iScience》2020年第23卷第8期第101377页的学术论文，其配图、示意图与表格相关数据。该数据集档案包含两部分内容：其一为该论文的补充信息文档，涵盖图S1-S113、方案S1-S8及表S1、S2的透明化实验方法相关内容；其二为与上述论文中图4相关的笛卡尔坐标数据与能量数据，图4主题为「催化剂6、11、12的DFT优化路径（相对零价钯Pd(0)的能量单位为千卡/摩尔）：6=IPr，11=SIPr，12=IPr*，[Pd(NHC)(μ-Cl)Cl]₂」，其中DFT为密度泛函理论（Density Functional Theory），NHC为氮杂环卡宾（N-Heterocyclic Carbene），μ-Cl为桥连氯配体。