First determination of ionization energies of phenylnitrene

摘要

The continuous flowing beams of the triplet state phenylnitrene (PhN) species have been generated by respective pyrolysis of PhN3 at 83(±0.5)°C and phenylisocyanate (PhNCO) at 105(±0.5)°C in the quartz inlet tube loosely filled with a 30 Å molecular sieve powder supported on the quartz wool. PE spectrum of PhN is recorded in situ for the first time. The ionization energies, corresponding to different ionic states of PhN+, are determined by PES experiment and both G2 and DFT calculations. The study indicates that PhN is a diradical with C2v symmetry and has a 3A2 ground state.