Evaluating the landscape of o-hole intermolecular interactions

该项目将使用剑桥结构数据库（CSD）来识别一类被称为晶体结构中的O-空穴相互作用的分子间相互作用。将对这些相互作用进行几何分类，并评估其几何趋势。这些研究将补充相互作用能的计算研究，使用的方法，计算成本低的计算，可以进行基准后，对更高的水平计算。我们的目标是建立一个新的数据库内的CSD，包含晶体结构与这些相互作用，使信息的相互作用能一起提供的几何形状。该项目由剑桥晶体学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.