Analysis of the structure and vibrational spectra of glucose and fructose
作者： Medhat Ibrahim , Moussa Alaam , Hanan El-Haes , Abraham F. Jalbout , Aned de Leon
DOI: 10.1590/S0100-46702006000300002
关键词:
摘要: Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well the Density Functional Theory method BLYP/DZVP respectively were used to calculate struc- ture and vibrational spectra of d-glucose d-fructose in their open chain, α -anomer β-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state number for point-group C is equal 1. Generally, results indicate there similarities bond lengths modes molecules. It concluded DFT could be study structural glucose fructose.
sci-hub.se 参考文章(26)
Roger W. Binkley, Modern Carbohydrate Chemistry ,(1987)
James B. Foresman, Æleen Frisch, Exploring chemistry with electronic structure methods ,(1993)
Andrew R Leach, None, Molecular Modelling: Principles and Applications ,(1996)
John Maddox, Putting molecular biology into water Nature. ,vol. 364, pp. 669- 669 ,(1993) , 10.1038/364669A0
C. Araujo-Andrade, Facundo Ruiz, J.R. Martínez-Mendoza, H. Terrones, Infrared and Raman spectra, conformational stability, ab initio calculations of structure, and vibrational assignment of α and β glucose Journal of Molecular Structure: THEOCHEM. ,vol. 714, pp. 143- 146 ,(2005) , 10.1016/J.THEOCHEM.2004.09.041
Hai LeThanh, Bernhard Lendl, Sequential injection Fourier transform infrared spectroscopy for the simultaneous determination of organic acids and sugars in soft drinks employing automated solid phase extraction Analytica Chimica Acta. ,vol. 422, pp. 63- 69 ,(2000) , 10.1016/S0003-2670(00)01019-9
Nathalie Reuter, Annick Dejaegere, Bernard Maigret, Martin Karplus, Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches Journal of Physical Chemistry A. ,vol. 104, pp. 1720- 1735 ,(2000) , 10.1021/JP9924124
Michael J. S. Dewar, Walter Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters Journal of the American Chemical Society. ,vol. 99, pp. 4899- 4907 ,(1977) , 10.1021/JA00457A004
Michael Appell, J.L. Willett, Frank A. Momany, DFT study of α- and β-d-mannopyranose at the B3LYP/6-311++G** level Carbohydrate Research. ,vol. 340, pp. 459- 468 ,(2005) , 10.1016/J.CARRES.2004.12.010
M Mathlouthi, F Hutteau, J.F Angiboust, Physicochemical properties and vibrational spectra of small carbohydrates in aqueous solution and the role of water in their sweet taste Food Chemistry. ,vol. 56, pp. 215- 221 ,(1996) , 10.1016/0308-8146(96)00017-9