Geometries and vibrational frequencies for calcium and strontium radical salts of C5H5, C5H4CH3, C4H4N, and BH4

Geometries and vibrational frequencies for the ground states of a variety of metal–ligand alkaline earth radical salts of calcium and strontium are computed using the B3LYP density functional method with 6-31++G** and DZVP basis sets. We consider the ring ligands C5H5, C5H4CH3, and C4H4N, and the tridentate ligand BH4 that have been studied in the gas phase.