Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory

Abstract

Using refined density functional theory approaches, we investigate the structure and spectroscopic signatures of recently synthesised oxasmaragdyrin dyes. Besides comparisons between theoretical and experimental nuclear magnetic resonance (NMR) chemical shifts, we analyse the electronic excited states of two boron complexes of oxasmaragdyrin in order to rationalise the observed optical spectra. Specifically, we show that the spectral variations induced by complexation with fluorine ions are related to a fine balance between the impact of geometrical deformation and electrostatic effects.