THE CONFORMATIONAL SPACE OF SELECTED ALDO-PYRANO-HEXOSES

Authors
CSONKA GI KOLOSSVARY I CSASZAR P ELIAS K CSIZMADIA IG
Citation
Gi. Csonka et al., THE CONFORMATIONAL SPACE OF SELECTED ALDO-PYRANO-HEXOSES, Journal of molecular structure. Theochem, 395, 1997, pp. 29-40
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
395
Year of publication
1997
Pages
29 - 40
Database
ISI
SICI code
0166-1280(1997)395:<29:TCSOSA>2.0.ZU;2-2
Abstract
The conformational space of selected aldo-pyrano-hexoses was searched by the MM2-SUMM (systematic unbounded multiple minimum) molecular mec hanics conformational search technique. The first 19 structures of low est energy were analyzed at the HF/3-21G, 6-31G(d) and generalized gra dient approximation-density functional (GGA-DFT) levels of theory. The interactions of the hydroxyl groups were analyzed by employing the gr adient vector field theory. (C) 1997 Elsevier Science B.V.