Theoretical study of 1,2,4,5-trioxazines

JORGE, N. L.; NELIDA MARIA PERUCHENA; CAFFERATA, L.; CASTRO, E. A.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Elsevier; Año: 1995 vol. 334 p. 249 - 255

0166-1280

A theoretical conformational study of 1,2,4,5-trioxazine and some alkyl and phenyl derivatives was performed with the semiempirical AM1, PM3 and MNDO/3 techniques as well as with an ab initio method with a limited basis set. A reasonable agreement was found among the different calculation procedures, suggesting a chair conformation for the molecular rings of these molecules as the most stable one.