THEORETICAL-STUDY OF 1,2,4,5-TRIOXAZINES

Authors
JORGE N PERUCHENA N CAFFERATA L CASTRO EA
Citation
N. Jorge et al., THEORETICAL-STUDY OF 1,2,4,5-TRIOXAZINES, Journal of molecular structure. Theochem, 334(2-3), 1995, pp. 249-255
Citations number
32
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
334
Issue
2-3
Year of publication
1995
Pages
249 - 255
Database
ISI
SICI code
0166-1280(1995)334:2-3<249:TO1>2.0.ZU;2-L
Abstract
A theoretical conformational study of 1,2,4,5-trioxazine and some alky l and phenyl derivatives was performed with the semiempirical AMI, PM3 and MNDO/3 techniques as well as with an ab initio method with a limi ted basis set. A reasonable agreement was found among the different ca lculation procedures, suggesting a chair conformation for the molecula r rings of these molecules as the most stable one.