COMPARATIVE MODELING STUDIES ON 3,6-SUBSTITUTED 1,2,4-TRIOXAN-5-ONES

Authors
JEFFORD CW BERNARDINELLI G JOSSO MC MORGANTINI PY WEBER J
Citation
Cw. Jefford et al., COMPARATIVE MODELING STUDIES ON 3,6-SUBSTITUTED 1,2,4-TRIOXAN-5-ONES, Journal of molecular structure. Theochem, 337(1), 1995, pp. 31-37
Citations number
30
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
337
Issue
1
Year of publication
1995
Pages
31 - 37
Database
ISI
SICI code
0166-1280(1995)337:1<31:CMSO31>2.0.ZU;2-J
Abstract
The main geometric elements of three 3,6-substituted 1,2,4-trioxan-5-o nes have been calculated by using molecular mechanics (MM2), and semie mpirical (AM1, PM3) methods. The results are compared with those obtai ned by X-ray analysis.