Nonempirical study of structure of methylnitroxyl radical in gas phase and solution

Abstract

Using quantumchemical calculation by nonrestricted Hartree-Fock method in the bases up to 6-311+G** we established that induced solvent electrostatic field causes flattening of the nitroxyl fragment of MeN(O')H radical, shifts electron density to its oxygen atom and spin density to opposite direction, increases dopole moment, decreases N-O bond length, averages spin population at nitrogen and oxygen atoms.