Monitoring the Substrate-Induced Spin-State Distribution in a Cobalt(II)-Salen Complex by EPR and DFT: data

This dataset contains X-band CW-EPR spectra of a Co(II)-salen type complex recorded at various temperatures and in the presence of various coordinating substrates. EPR relaxation measurements are also included. The simulated EPR spectra are also included. DFT energy optimised output files (.log) are presented along with orbital output files (.fchk). DFT computed Spin Hamiltonian calculation details are also incorporated (.prop). The data reveals how the spin states of the molecular complex can be altered depending on the coordinating substrate.   

Research results based upon these data are published at https://doi.org/10.1002/ejic.202101071