Helium iodide photoelectron, mid-infrared, and ab initio studies of the unstable fluoroisocyanatoboranes F2BNCO and FB(NCO)2

Abstract

HeI photoelectron and Fourier transform infrared spectra are reported for the new unstable boron isocyanate molecules F 2 BNCO and FB(NCO) 2 obtained in a low-pressure flow system from the reaction of a gaseous BCl 3 /BF 3 mixture with solid AgNCO at moderate temperatures. Structural information from ab initio calculations at the 6-31G * level indicates that these molecules have planar structures with trans-bent BNCO chains, although inversion at nitrogen is a relatively low energy process