Abstract
Geometric parameters of 5-methylresorcinol (MR) molecules in different spin states (1,3,5MR) and its complexes with oxygen (1,3(O2-MR)) are determined within the DFT/B3LYP method. Cross-sections of potential energy surfaces of the formation reaction of the intermolecular complex 1,3(O2-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 3O2 under the effect of MR is analyzed.
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Original Russian Text © 2014 G. I. Kobzev, A. N. Kazaeva, S. Futterknecht.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 1, pp. 14–19, January–February, 2014.
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Kobzev, G.I., Kazaeva, A.N. & Futterknecht, S. Effect of 5-methylresorcinol on spin conversion in molecular oxygen. J Struct Chem 55, 8–14 (2014). https://doi.org/10.1134/S0022476614010028
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DOI: https://doi.org/10.1134/S0022476614010028