A complete characterization of the vibrational spectra of sucrose
A complete characterization of the vibrational spectra of sucrose
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DOI：
10.1016/j.carres.2012.07.009
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发表时间：
2012-11-01
影响因子：
3.1
通讯作者：
Antonia Brandan, Silvia
中科院分区：
文献类型：
--
作者：
Beatriz Brizuela, Alicia;Cecilia Bichara, Laura;Antonia Brandan, Silvia
我们结合实验振动光谱（FTIR-拉曼）和基于密度泛函理论（DFT）的从头计算来预测固相蔗糖的结构和振动特性。通过自然键轨道（NBO）和分子中原子理论（AIM）研究研究了蔗糖的结构性质，例如键序、可能的电荷转移以及吡喃葡萄糖和呋喃葡萄糖环的拓扑性质。为了完成红外和拉曼光谱的分配，密度泛函理论 (DFT) 计算与 Pulay 的尺度量子力学力场 (SQMFF) 方法相结合，以使理论频率值与实验频率值相匹配。理论结果与现有实验结果之间存在一致性。对蔗糖的 129 种正常振动模式进行了完整的分配。蔗糖红外光谱中3391、3339、1069、1053和991 cm(-1)处有5个非常强的特征带，前两个为OH伸缩模式，其他为C-O伸缩模式。 (C) 2012 Elsevier Ltd. 保留所有权利。
We combined experimental vibrational spectroscopy (FTIR-Raman) and ab-initio calculations based on density functional theory (DFT) to predict the structural and vibrational properties of sucrose in solid phase. The structural properties of sucrose, such as the bond order, possible charge-transfer, and the topological properties of the glucopyran and glucofuran rings were studied by means of the Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation. For a complete assignment of the infrared and Raman spectra, the density functional theory (DFT) calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. A complete assignment of the 129 normal vibration modes for sucrose was performed. Five very intense characteristic bands in the infrared spectrum of sucrose at 3391, 3339, 1069, 1053, and 991 cm(-1) were assigned, the first two to the OH stretching modes while the other ones to C-O stretching modes. (C) 2012 Elsevier Ltd. All rights reserved.