Using Radicals to Empower Budding Computational Chemists

The integration of computational physical chemistry into undergraduate laboratories presents a unique opportunity for collaboration with the research software engineering field. To promote more efficient computational workflows and foster engagement among budding programmers in computational modeling, we present this notebook investigating small molecules with unpaired electrons (radicals). The CF3 radical has been extensively explored in the chemical literature owing to its importance in ozone depletion from CFCs (chlorofluorocarbons) and its unusual geometric structure which deviates from the planar structure of the CH3 radical, despite the similar size of the fluorine atom and the hydrogen atom. Exploring trends along chemical groups is commonplace in the chemical literature, and as such we have created a notebook demonstrating the facile preparation and analysis of a simple experiment substituting the F atoms in the CF3 radical for other halogens in the same group (Cl, Br, I) in a combinatorial fashion. From a single excel sheet, input files for the quantum modeling software ORCA can be reproducibly generated. Upon completion of the requested calculations, the meaningful data is systematically extracted from the produced log files. This method contrasts with traditional practices in undergraduate labs in which students manually construct input files and scroll through log files to copy/paste data and demonstrates a more efficient and reproductible alternative. The notebook not only serves as an educational tool but also acquaints future research software engineers with the specialized software developed by computational chemists.