The spaceship on the cover picture depicts a pincer complex browsing a vast space of different functionalization groups. The spaceship carries the reactive manganese site, whose properties can be tuned by changing the functional groups on the specific “docking sites” of the carrier ligand. Herein we present an automated high-throughput computational study of how ligand functionalization affects the reactivity and catalytic behaviour of metal-ligand cooperative Mn(I) pincer complexes. The study included DFT and DFTB calculations to analyze the stability of different adducts relevant to (de)hydrogenation catalytic chemistry (https://doi.org/10.1002/zaac.202100078).

中文翻译：

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封面：金属-配体协同活化锰基钳形配合物上的 HX (X=H, Br, OR) 键 (14/2021)

封面图片上的宇宙飞船描绘了一个钳状复合体，浏览着不同功能组的广阔空间。宇宙飞船带有活性锰位点，可以通过改变载体配体特定“对接位点”上的官能团来调整其性质。在此，我们提出了一项关于配体官能化如何影响金属-配体协同 Mn(I) 钳形配合物的反应性和催化行为的自动化高通量计算研究。该研究包括 DFT 和 DFTB 计算，以分析与（脱）加氢催化化学相关的不同加合物的稳定性（https://doi.org/10.1002/zaac.202100078）。