Calculating the geometrical parameters of iminoxy radicals using the unrestricted Hartree-Fock-Roothaan method. 2. The radicals Z-HFC=NO. and E-HFC=NO.

Abstract

1. The unrestricted Hartree-Fock method with corrected bond lengths was used to determine the equilibrium geometrical configurations of the radicals Z-HFC=NO. and E-HFC=NO.. 2. The difference between the energies of the diasteromeric forms of the HFC=NO. radical is ∼1.6 kcal/mole; the Z form is the more stable. 3. When the Z-HFC=NO. and E-HFC=NO. radicals form from the diamagnetic molecules Z-HFC=NOH and E-HFC=NOH, the length of the =N-O bond decreases ∼0.15 A, the C=N-O angle widens ∼10°, while the geometrical configuration of the HFC=N-group changes insignificantly.