Theoretical conformational study of 1,2,4-trioxane molecule and its halogenated derivatives

Authors
Jorge, N Gomez-Vara, ME Cafferata, LFR Castro, EA
Citation
N. Jorge et al., Theoretical conformational study of 1,2,4-trioxane molecule and its halogenated derivatives, J MOL ST-TH, 530(1-2), 2000, pp. 137-147
Citations number
68
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
530
Issue
1-2
Year of publication
2000
Pages
137 - 147
Database
ISI
SICI code
0166-1280(20000918)530:1-2<137:TCSO1M>2.0.ZU;2-Y
Abstract
A conformational study of 1,2,4-trioxane molecule and several halogenated d erivatives was performed via the AM 1 and PM3 semiempirical molecular orbit al methods. Results are analyzed in a comparative fashion and discussed con sidering available experimental data. Different factors determining molecul ar stability of preferred conformations are pointed out in order to explain their respective contributions. (C) 2000 Elsevier Science B.V. All rights reserved.