EFFECT OF 5-METHYLRESORCINOL ON SPIN CONVERSION IN MOLECULAR OXYGEN
Geometric parameters of 5-methylresorcinol (MR) molecules in different spin states ( 1,3,5MR) and its complexes with oxygen ( 1,3(O 2–MR)) are determined within the DFT/B3LYP method. Cross-sections of potential energy surfaces of the formation reaction of the intermolecular complex 1,3(O 2–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 3O 2 under the effect of MR is analyzed.