Research Seminar Abstract
The possession of a low-spin (LS) and high-spin (HS) state of Fe(II) coordination complexes has important implications for its spin crossover (SCO) and excited state properties. A DFT empirical dispersion correction is modified to more accurately calculate the spin state energetics of Fe(II) SCO complexes. This developed functional is used in tandem with ab initio techniques to probe the impact of substituent identity on ligand field strength of Fe(II) tripodal complexes. The significant geometric distortion of the SCO event is used to discuss the excited state dynamics of its V(II) and V(III) analogues.