Structures and energies of D-galactose and galabiose conformers as calculated by ab initio and semiempirical methods

Journal of Computational Chemistry

Volumn 24, Issue 7, 2003, Pages 806-818

  Rahal Sekkal, Majda ^a   Sekkal, Nezha ^a   Kleb, C ^b   Bleckmann, Paul ^b  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^b TU DORTMUND UNIVERSITY   (Germany)

Author keywords

Ab initio methods; Energies; Saccharides; Semi empirical methods; Structures

Indexed keywords

CALCULATIONS; ELECTRON ENERGY LEVELS; ENTHALPY; ENTROPY; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; OPTIMIZATION; ORGANIC COMPOUNDS;

GALABIOSE; GALACTOSE; SEMIEMPIRICAL METHODS; TORSIONAL ANGLES; VIBRATIONAL FREQUENCIES;

CONFORMATIONS;

4 O ALPHA D GALACTOPYRANOSYL D GALACTOSE; 4-O-ALPHA-D-GALACTOPYRANOSYL-D-GALACTOSE; DISACCHARIDE; GALACTOSE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; HYDROGEN BOND; STEREOISOMERISM; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CRYSTALLOGRAPHY, X-RAY; DISACCHARIDES; GALACTOSE; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; STEREOISOMERISM;

EID: 0038673389     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10223     Document Type: Article

References (30)

1. Nishida, Y.; Ohmi, H.; Meguo, H. Tetrahedron Lett 1984, 25, 1575.
2. Tvaroska, I.; Gajdos, J. Carbohydr Res 1995, 271, 151.
3. Buslov, D. K.; Nikonenko, N. A. Appl Spectrosc 1998, 52, 613.
4. Buslov, D. K.; Nilonenko, N. A.; Sushko, N. I.; Zhbankov, R. G. Spectrochim Acta 1999, A(55), 229.
5. Ha, S.; Gao, J.; Tidor, B.; Brady, J. W.; Karplus, M. J Am Chem Soc 1991, 113, 1553.
6. Koca, J.; Perez, S.; Imberty, A. J Comput Chem 1995, 16, 296.
7. Reindl, B.; Clark, T.; Schleyer, P. V. R. J Comput Chem 1996, 17, 1406.
8. Perez, S.; Imberty, A.; Engelsen, S. B.; Gruza, J.; Mazeau, K.; Barbero, J. J.; Poveda, A.; Espinoza, J. F.; van Eyck, B.; Johnson, G.; French, A.; Kouwijzer, M. L.; Grootenhuis, P.; Bernardi, A.; Raimondi, L.; Senderowitz, H.; Durier, V.; Vergoten, G.; Rasmussen, K. Carbohydr Res 1998, 314, 141.
9. Brady, J. W. J Am Chem Soc 1986, 108, 8153.
10. Tvarõska, I.; Kõzãr, T. Theor Chim Acta 1986, 70, 99.
11. Tvarõska, I.; Vaclavik, L. Carbohydr Res 1987, 160, 137.
12. Melberg, S.; Rasmussen, K. Carbohydr Res 1979, 76, 23.
13. Llano, J.; Montero, L. A. J Comput Chem 1996, 17, 1371.
14. Polavarapu, P. L.; Ewig, C. S. J Comput Chem 1992, 13, 1255.
15. Jeffrey, G. A.; Pople, J. A.; Radom, L. Carbohydr Res 1972, 25, 117.
16. Jeffrey, G. A.; Pople, J. A.; Radom, L. Carbohydr Res 1974, 38, 81.
17. Jeffrey, G. A.; Pople, J. A.; Binkley, J. S.; Vishveshwara, J. S.; Vishveshwara, S. J Am Chem Soc 1978, 100, 373.
18. Tvaroska, I.; Carver, J. P. J Phys Chem 1995, 99, 6231.
19. Tvaroska, I.; Carver, J. P. Carbohydr Res 1998, 309, 1.
20. Salzner, U.; Schleyer, P. V. R. J Org Chem 1994, 29, 2138.
21. Andrews, C. W.; Fraser-Reid, B.; Bowen, J. P. J Am Chem Soc 1992, 113, 8293.
22. Zheng, Y. J.; Le Grand, S. M.; Merz Jr., K. M. J Comput Chem 1992, 13, 772.
23. Tvarõska, I.; Kõzãr, T. J Am Chem Soc 1980, 102, 6929.
24. Zuccarello, F.; Buemi, G. Carbohydr Res 1995, 273, 129.
25. Cramer, C.; Kelterer, A.; French, A. J Comput Chem 2001, 22, 1194.
26. Kildeby, K.; Melberg, S.; Rasmussen, K. Acta Chem Scand 1977, A31, 1.
27. Rasmussen, K. Acta Chem Scand 1982, A36, 323.
28. Woods, R. J.; Szarek, W. A.; Smith Jr., V. H. J Chem Soc Commun 1991, 334.
29. Khalil, M.; Woods, R. J.; Weaver, D. F.; Smith Jr., V. H. J Comput Chem 1991, 12, 584.
30. French, A. D. Biopolymers 1988, 27, 1519.