Spectroscopic Identification of the Heterocumulenic Isocyanatoborane Radical HBNCO.

The highly elusive isocyanatoborane radical HBNCO has been generated by the reaction of laser-ablated boron atoms with HNCO and also by the light-induced chemical transformation of the hydrogen-bonded molecule-radical complex BNH···CO in solid neon matrix. IR spectroscopic and theoretical studies indicate that the HBNCO radical possesses a quasilinear B═N═C═O heterocumulenic structure with the unpaired electron mainly located at the boron atom. This is in sharp contrast to the bonding properties of the isoelectronic analogues HCCCO and NCCO, in which the unpaired electron is located at the terminal CO moiety.