EFFECT OF 5-METHYLRESORCINOL ON SPIN CONVERSION IN MOLECULAR OXYGEN
Geometric parameters of 5-methylresorcinol (MR) molecules in different spin states ( <sup>1,3,5</sup>MR) and its complexes with oxygen ( <sup>1,3</sup>(O <sub>2</sub>–MR)) are determined within the DFT/B3LYP method. Cross-sections of potential energy surfaces of the formation reaction of the intermolecular complex <sup>1,3</sup>(O <sub>2</sub>–MR) are plotted in MCSCF functions by the MRCI method. With regard to the spin-orbit interaction the moments of spin-allowed and spin-forbidden transitions of the complexes are calculated and the possibility of spin conversion in <sup>3</sup>O <sub>2</sub> under the effect of MR is analyzed.