Abstract:
:The mechanisms of LMnO3 (L = O-, Cl, NPH3, CH3, and Cp)-catalyzed oxidation of ethyne has been studied on the singlet and triplet hypersurfaces at the M06/6-311G(d) level of theory. For the first step, the [3 + 2] pathways to the formation of the metalla-2,5-dioxol-3-ene intermediate are kinetically and thermodynamically the most favored pathways in all the complexes studied; it is favored over the [2 + 2] addition pathways to the metallaoxetene intermediate. The formation of the oxirene precursor that could give the oxirene the reported key intermediates in the ozonolysis of alkynes would most likely result from the oxidation of ethyne by MnO3Cl on the triplet potential energy surface (PES). [3 + 2] versus [2 + 1] addition of MnO3Cl with ethyne at the M06/6-311G(d) level of theory.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Aniagyei A,Kwawu C,Harrison JJEK,Kwakye Rdoi
10.1007/s00894-020-04569-0subject
Has Abstractpub_date
2020-10-17 00:00:00pages
305issue
11eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04569-0journal_volume
26pub_type
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