Evaluating the landscape of o-hole intermolecular interactions

该项目将使用剑桥结构数据库(CSD)来识别晶体结构中一类被称为o-孔相互作用的分子间相互作用。这些相互作用将从几何上进行分类，并评估它们的几何趋势。这些研究将与相互作用能量的计算研究相辅相成，采用一种方法，即在与更高水平的计算进行基准比较后，可以进行计算成本较低的计算。我们的目标是在CSD内建立一个新的数据库，其中包含具有这些相互作用的晶体结构，并使相互作用能量的信息能够与几何图形一起获得。目标是使这个数据库成为研究人员未来的资源。该项目由剑桥晶体数据中心共同资助和监督。

The project will use the Cambridge Structural Database (CSD) to identify a class of intermolecular interactions known as o-hole interactions in crystal structures. These interactions will be classified geometrically and their geometric trends assessed. These studies will be complemented with computational studies of the interaction energies, using a methodology in which computationally inexpensive calculations can be conducted after benchmarking against higher level calculations.We aim to establish a new database within the CSD that contains crystal structures with these interactions and enable information on interaction energies to be available alongside the geometries. The aim would then be to make this database accessible as a future resource for researchers.The project is jointly funded and supervised by the Cambridge Crystallographic Data Centre.