Investigating Spin Crossover of Fe(II) Complexes by CASPT2 Method

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spin crossover, transition metal, chemistry, molecular, eletronic


Spin crossover (SCO) in transition metal (TM) complexes has raised much interest because of the potential applications in sensors, catalysts, and in molecular electronics1. Many of these studies involve Fe(II) compounds that switch from low spin to high spin by means of external stimuli, such as, temperature, pressure or light irradiation. To probe such phenomena, the usual practice involves molecular geometry optimization with density functional theory (DFT) methods and subjecting the optimized geometry to multiconfigurational wavefunction theory to evaluate the energetics and interplay between the states involved in the process. We investigate the structural control in the spin crossover Fe(II) complexes in high-level wavefunction theory framework, where in addition to the characterization of the spin states, the full geometry optimizations are also carried out employing the complete active space second-order perturbation theory (CASPT2) method using the recently implemented analytical gradient in BAGEL quantum chemistry program. This alternate strategy can overcome the limitation caused by DFT methods in terms of the dependence of molecular and electronic structures on functionals.

First Advisor

Bess Vlaisavljevich

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