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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Normal coordinates analyses of beta-D-allose and alpha-D-talose in the crystalline state
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Normal coordinates analyses of beta-D-allose and alpha-D-talose in the crystalline state

机译：结晶状态下β-D-阿洛糖和α-D-塔洛糖的正态坐标分析

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摘要

IR and Raman spectra of beta-D-allose, alpha-D-talose and beta-D-allose O-D-5 have been recorded in the 4000-400 cm(-1) and in the 4000-20 cm(-1) regions. These spectra constitute the experimental support that allows to reproduce theoretically the vibrational frequencies and to establish a force field for these saccharides through a normal coordinate analysis. For this purpose, a modified UBSFF has been combined with an intermolecular potential energy function that includes the Van der Walls interactions, the electrostatic terms, and an explicit hydrogen bond function. The initial force field parameters are derived either from those of D-glucose or D-galactose and are fitted so as to obtain a good agreement between the calculated and the observed frequencies. The obtained results reproduce the experimental frequencies and in order to test the validity of the obtained force field, it has been applied to beta-D-allose O-D-5. (C) 2006 Elsevier B.V. All rights reserved.
机译：β-D-阿洛糖，α-D-塔洛糖和β-D-阿洛糖OD-5的红外和拉曼光谱已记录在4000-400 cm（-1）和4000-20 cm（-1）区域。这些光谱构成了实验支持，可以通过理论坐标重现理论上的振动频率并为这些糖建立一个力场。为此，已将经过修饰的UBSFF与分子间势能函数结合在一起，该函数包括范德墙相互作用，静电项和显式的氢键函数。初始力场参数源自D-葡萄糖或D-半乳糖的参数，并进行了拟合，以便在计算频率和观察频率之间获得良好的一致性。获得的结果重现了实验频率，并且为了测试获得的力场的有效性，已将其应用于β-D-AlloseO-D-5。 （C）2006 Elsevier B.V.保留所有权利。

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