Sulfur Monoxide Release and Capture: A Computational Study
نویسندگان
چکیده
Abstract Thermolysis of thiirane oxide leads to production highly reactive sulfur monoxide. The liberated SO can in turn be trapped with a diene scavenger forming dihydrothiophene oxide. Since the intermediate diatomic possesses triplet ground state, transfer proceed on two spin‐state surfaces. Here, we study competition between singlet concerted and stepwise diradical mechanisms utilizing M06‐2X density functional as well CCSD(T) MRCI+Q wavefunction theories. We find that decomposition prefers pass through becomes accessible from nearby minimum energy crossing point (MECP). Hence, thermolysis is expected predominantly release state monoxide agreement previous experimental reports. addition 3 1,3‐butadiene initially generates an allylic diradical, ring‐closes another MECP, subsequent rearrangement gives access final product.
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ژورنال
عنوان ژورنال: European Journal of Organic Chemistry
سال: 2023
ISSN: ['1434-193X', '1099-0690']
DOI: https://doi.org/10.1002/ejoc.202201370