A Theoretical Study on the Photochemical Isomerization of 2,6-Dimethylpyrazine

A Theoretical Study on the Photochemical Isomerization of 2,6-Dimethylpyrazine

DFT calculations on the photoisomerization of 2,6-dimethylpyrazine allowed us to confirm the role of benzvalene isomers in the isomerization of hexatomic heterocyclic compounds. 2,6-Dimethylpyrazine in the excited singlet states can be converted into the corresponding Dewar isomers. If the S<sub&...

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Bibliographic Details
Main Author:	Maurizio D’Auria
Format:	Article
Language:	English
Published:	MDPI AG 2022-05-01
Series:	Organics
Subjects:	pyrazine photochemical isomerization DFT CASSCF
Online Access:	https://www.mdpi.com/2673-401X/3/2/7

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