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A benchmark for non-covalent interactions in organometallic crystals
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-23 , DOI: 10.1039/d2cp04160j
José Eduardo Zamudio Díaz Mirón 1 , Matthias Stein 1
Affiliation  

Organometallic complexes are the basis for homogeneous catalysis, have applications in materials science and are also active pharmaceutical ingredients. The interaction between transition metal complexes in the solid state is determining their thermodynamics and bio-availability. Non-covalent interactions such as hydrogen bonding and van der Waals are stabilizing crystals of transition metal complexes. The variation of ligand field, central metal atoms and their oxidation and spin states are determinants of the magnitude of their inter-molecular interactions. A comparison of a set of 43 manually curated experimental heats of sublimation (the new XTMC43 set) and results from periodic DFT calculations shows that an agreement to within 9% can be achieved using GGA or mGGA functionals with atom-centred Gaussian-type basis functions. The need for careful assessments of consistency, calibration and reproducibility of experimental and computational data is discussed. Results regarding the new XTMC43 benchmark set are suggested to serve as a starting point for further method development, systematic screening and crystal engineering.

中文翻译:

有机金属晶体中非共价相互作用的基准

有机金属配合物是均相催化的基础,在材料科学中有应用,也是活性药物成分。固态过渡金属络合物之间的相互作用决定了它们的热力学和生物利用度。氢键和范德华力等非共价相互作用是过渡金属配合物晶体的稳定剂。配体场、中心金属原子及其氧化态和自旋态的变化是它们分子间相互作用强度的决定因素。一组 43 个手动策划的升华实验热(新的 XTMC43 组)与周期性 DFT 计算结果的比较表明,使用具有原子中心高斯型基函数的 GGA 或 mGGA 泛函可以实现 9% 以内的一致性. 讨论了对实验和计算数据的一致性、校准和再现性进行仔细评估的必要性。建议将有关新 XTMC43 基准组的结果作为进一步方法开发、系统筛选和晶体工程的起点。
更新日期:2022-11-23
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