DOAJ Open Access 2023

Mechanism of thermal decomposition of 1-tert-butyl- and 1-ethyl-2-methoxydiazene-1-oxides

Boris E. Krisyuk Timofey M. Sypko Igor N. Zyuzin

Abstrak

The mechanism of thermal decomposition of 1-tert-butyl-2-methoxydiazene-1-oxide and 1-ethyl-2-methoxydiazene-1-oxide was investigated by quantum chemistry methods at the CCSD/aug-cc-pVDZ level. It was shown that thermolysis of both compounds occurs by the same mechanism – hydrogen atom transfer from the CH3 of ethyl or tert-butyl group to the N-oxide oxygen atom via a five-membered cyclic transition state in the limiting stage. More precise calculations at the DLPNO-CCSD(T)/aug-cc-pVTZ level were performed for this reaction channel. It was shown that the activation enthalpy at all calculation levels for this reaction channel and for both compounds is 150-170 kJ/mol, which corresponds to the experimental data. The experimental thermolysis products composition of the 1-tert-butyl-2-methoxydiazene-1-oxide completely coincides with the calculated one.

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Penulis (3)

Boris E. Krisyuk

Timofey M. Sypko

Igor N. Zyuzin

Format Sitasi

APA MLA BibTeX

Krisyuk, B.E., Sypko, T.M., Zyuzin, I.N. (2023). Mechanism of thermal decomposition of 1-tert-butyl- and 1-ethyl-2-methoxydiazene-1-oxides. https://doi.org/10.1016/j.fpc.2022.11.001

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Informasi Jurnal

Tahun Terbit: 2023
Sumber Database: DOAJ
DOI: 10.1016/j.fpc.2022.11.001
Akses: Open Access ✓