Generation of NNBN via Photolysis of B(N₃)₃ in Low-Temperature Argon Matrices:  IR Spectra and ab Initio Calculations

Abstract

B(N 3 ) 3 was isolated in a low-temperature argon matrix and its FTIR spectrum measured. The spectrum was consistent with the known gas-phase spectrum, and splitting due to the natural abundances of 10 B and 11 B was observed. Upon UV photolysis, new peaks at 2100, 1861, and 1803 cm -1 assigned to the linear molecule NNBN appeared as the B(N 3 ) 3 peaks decayed. Geometry optimizations and calculations of the ground-state frequencies for 10 B and 11 B isotopomers B(N 3 ) 3 [MP2/6-31G(d)] and NNBN [CCSD(T)/6-311G*] are reported, and the frequencies are compared to those observed in the IR spectra. The photolytic decomposition mechanism of B(N 3 ) 3 is discussed.