On the determination of bond angles of triatomic radicals from electron spin resonance data

Abstract

Ab-initio UHF and complete Cl calculations using minimal basis sets of atomic orbitals have been made for the neutral radical BH₂ and the isoelectronic series of radicals N₃^2–, NO₂, CO₂^–, BO₂^2–, and BF₂. The purpose is to test theoretically the reliability of an equation derived by Coulson linking the bond angle with the orbital hybridisation on the central atom. It is concluded that this equation is qualitatively reliable.