Replication Data for: P-Centered Dibenzophospholyl Radical: A Matrix Isolation IR, UV/Vis and ESR Spectroscopic Study

In this study, we describe the generation and matrix isolation of a dibenzophosphole-based P-centered radical via photolysis or pyrolysis from an iodo precursor in Ar, and para-hydrogen (p-H2). The radical is experimentally characterized by infrared (IR), UV/Vis and electron spin resonance (ESR) spectroscopy.

Based on a detailed analysis of the spectroscopic data, supported by quantum chemical calculations, the P-dibenzophospholyl radical is a π-radical with a 2B1 electronic ground state, where the unpaired electron resides in a p-orbital perpendicular to the molecular plane and with some degree of electron density delocalization over the aromatic rings. We compared the experimental and computational results of the P-dibenzophospholyl radical with its nitrogen analogue, the N-carbazolyl radical, which is a highly delocalized π-radical.