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 N32–, NO2, CO2–, BO22–, 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.