Derivatives of cyclotetrazenoborane. Part I. Molecular-orbital calculations on derivatives of cyclotetrazenoborane

Abstract

Calculations on cyclotetrazenoborane derivatives reveal that the parent ring is intrinsically stable and should be preparable. Mesomeric substituents on the boron atom in the 2,5-diphenyl compound increase the π-stability and affect the charge distribution in that ring whereas similar substituents on the phenyl rings are expected to have an effect only on the charge distribution local to them.

Shifts in the observed electronic spectra are correlated qualitatively with experimental data.