Analysis of the structure and vibrational spectra of glucose and fructose.
Analysis of the structure and vibrational spectra of glucose and fructose.
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DOI：
10.1590/s0100-46702006000300002
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发表时间：
2006-01-01
期刊：
影响因子：
--
通讯作者：
de Leon, A.
中科院分区：
文献类型：
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作者：
Ibrahim, M.;Alaam, M.;de Leon, A.
分别采用半经验方法AM 1、PM 3、PM 5和MINDO以及密度泛函理论方法BLYP/DZVP对开链、α-端基异构体和β-端基异构体一水合物形式的d-葡萄糖和d-果糖的结构和振动光谱进行了计算。计算结果表明，这两种分子都不是线性的;基态和点群C的数目等于1。结果表明，两种分子的键长和振动模式具有相似性。结果表明，密度泛函理论可用于研究葡萄糖和果糖的结构和振动光谱。
Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the structure and vibrational spectra of d-glucose and d-fructose in their open chain, alpha-anomer and beta-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.