Lewis Acidity Without Adduct Formation: Geometries and Probe Construction Script

Optimized geometries and the probe construction script supporting the article “Lewis Acidity Without Adduct Formation: An Ethylene Probe for Carbenes, Boranes and Silylenes”. The archive contains 521 structures at the PBEh-3c level (ORCA 6.1.1): the free Lewis acids (carbenes, boranes and silylenes), their complexes with the ethylene probe at fixed acceptor distance, their hydride and fluoride adducts and the reference species. It also contains the tetracoordinate silicon and pentacoordinate phosphorus acids used to test the limits of the probe, with their hydride adducts and their complexes with ethylene at separations from 2.60 to 3.60 Å. The Python script rigid_gen.py generates the starting geometry of each probe complex of the carbenes, boranes and silylenes from the geometry of the free acid in a deterministic way; its use is described in script/README.md. File names, contents and conventions are described in README.txt.