Semi‐Automated Pipeline for Transition State Search of Molecular Photoswitches

A semi-automated pipeline for the transition state search of molecular switches (PiTS³) is reported, which facilitates the search, optimization, and conformational analysis of transition states of photochemical switches based on the stilbene, imine, aza-diarylethene, and norbornadiene structures. The pipeline reads the commonly used .cdxml files as input, and leverages different packages such as ORCA, xTB, CREST, and pysisyphus.

In this work, a semi-automated pipeline for the transition state search of molecular switches (PiTS³) is reported, which facilitates the search, optimization, and conformational analysis of transition states of user-generated molecular structures. This tool is oriented towards the casual user interested in simulating the thermal properties of photochemical switches. Hence, the pipeline can easily read the commonly used .cdxml files as input, and leverages different established packages such as ORCA, xTB, CREST, and pysisyphus. Additional scripts are provided to combine different inputs to create libraries of compounds from chemical drawings, to explore large chemical spaces of photoswitches based on the stilbene, imine, aza-diarylethene, and norbornadiene structures.

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