AB-INITIO AND DENSITY-FUNCTIONAL STUDY OF THE CONFORMATIONAL SPACE OFC-1(4) (ALPHA-L-FUCOSE)

Authors
CSONKA GI ELIAS K CSIZMADIA IG
Citation
Gi. Csonka et al., AB-INITIO AND DENSITY-FUNCTIONAL STUDY OF THE CONFORMATIONAL SPACE OFC-1(4) (ALPHA-L-FUCOSE), Journal of computational chemistry, 18(3), 1997, pp. 330-342
Citations number
50
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
18
Issue
3
Year of publication
1997
Pages
330 - 342
Database
ISI
SICI code
0192-8651(1997)18:3<330:AADSOT>2.0.ZU;2-2
Abstract
The conformational space of C-1(4) alpha-L-fucose was searched by the MM2-SUMM molecular mechanics conformational search technique. The mol ecular geometries of the first 17 structures of lowest energy were ana lyzed at the HF/3-21G, 6-31G(d), and generalized gradient approximatio n (GGA) DFT levels of theory. (C) 1997 by John Wiley & Sons, Inc.