What is it about?
The paper was written during my subbatical in Check Republick with Dr. R. Zahradnick and Dr. Pancirz. Ethylene reaction with triplet and singlet O2 was calculated by semiempirical SCF MO method (MINDO/2 code made by Pancirz). It was quite modern that time in 1980. The biradical intermediate state was optimized and spin-orbit coupling (SOC) between triplet and singlet states of biradical was calculated to be negligible. Thus, ground state oxygen can not react with ethylene since biradical is a dead lock for its reaction.
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Why is it important?
Though the method used is too old nowadays, the SOC calculation in biradical represents an important result which does not depend on the approximations and is qualitatively correct. It is usefull nowadays and was supported by more recent DFT calculations.
Perspectives
Though the method used is too old nowadays, the SOC calculation in biradical represents an important result which does not depend on the approximations and is qualitatively correct. It is usefull nowadays and was supported by more recent DFT calculations. Two lowest S and T states of biradical have similar orbital structure and this qualitative predication leads to zero SOC integral between them: reaction is effectively forbidden by spin selection rule.
Professor Boris F Minaev
Bogdan Khmelnitskij national University in Cherkasy
Read the Original
This page is a summary of: The removal of spin-forbidden character in the reactions of triplet molecular oxygen, Journal of Structural Chemistry, January 1982, Springer Science + Business Media,
DOI: 10.1007/bf00790751.
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