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Structure of 1,2,6‐thiadiazine 1,1‐dioxides
Author(s) -
Elguero José,
Goya Pilar,
Martínez Ana,
Rozas Isabel,
Mó Otilia,
De Paz José Luis G.,
Yáñez Manuel
Publication year - 1990
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610030709
Subject(s) - tautomer , chemistry , planarity testing , computational chemistry , atomic orbital , ab initio , stability (learning theory) , crystallography , stereochemistry , organic chemistry , quantum mechanics , physics , electron , machine learning , computer science
Ab initio theoretical calculations were carried out on the three tautomers, NH, OH and CH, of 1,2,6‐thiadiazine 1,1‐dioxides. Different basis sets were employed in order to obtain an adequate description of these cyclic sulphamide derivatives. A coherent picture is obtained which includes relative stability of tautomers (NH > CH > OH), non‐planarity of NH and CH tautomers and electronic distribution (Boys' localized orbitals).