Photocatalysis is rapidly becoming a useful process for driving high barrier chemical reactions. Most photocatalytic success is dominated by the use of noble metals such as ruthenium and iridium. However, for photocatalysis to be sustainable, it would be preferable to move to earth abundant first row transition metals. Moving to first row transition metals comes with excited state lifetime and oscillator strength challenges that would benefit from understanding at an electronic structure level. Time dependent density functional theory has been shown to be a useful tool in qualitatively predicting electronic properties of a wide variety of metal complexes In this study, we benchmark basis sets and functionals to fine-tune our approach to exploring first row transition metal complexes computationally. Studies mainly focused on metals, Cr, Fe, Ni, and Cu for their interesting electronic properties. Computations are compared to experimental results. Insights gained to aide experimental work in selectively tuning new photocatalysts will also be presented.

TDDFT studies of earth abundant photocatalysts

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.