PUB - Publikationen an der Universität Bielefeld

According to qualitative theoretical considerations, P-III double-bonded systems possess two energetically closely spaced frontier orbitals. This concept, which explains the reactivity of these species, has been investigated experimentally via a systematic study of the photoelectron spectra of a selected variety of substituted iminophosphanes. The assignment of the bands is assisted by UV spectroscopic investigations and quantum chemical calculations at MNDO and ab initio levels of theory. The latter are of double-zeta quality and were performed at SCF and MCSCF levels of sophistication.