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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol
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Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol

机译：甘露醇分子结构和振动光谱的量子化学密度泛函理论研究

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A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (beta(0)) of this novel molecular system and related properties (beta, alpha(0) and Delta(alpha)) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule. (C) 2014 Elsevier B.V. All rights reserved.
机译：对甘露醇的分子结构和振动光谱进行了集体实验和理论研究。固相记录了甘露醇的FT-IR和FT-Raman光谱。甘露醇在基态下的分子几何结构，振动频率，热力学函数和原子电荷已通过使用cc-pVDZ基础集的从头算HF（Hartree-Fock）和密度泛函方法（B3LYP）进行了计算。完整的振动分配是基于振动模式的总能量分布（TED）进行的。标题化合物溶于水的紫外吸收光谱。已经进行了自然键轨道分析以解释由于分子内相互作用而引起的电荷转移或电荷离域。通过GIAO方法计算了分子的H-1和C-13核磁共振（NMR）化学位移。使用B3LYP / cc-pVDZ和HF / cc-pVDZ方法计算该新型分子系统的一阶超极化率（beta（0））和甘露醇的相关特性（beta，alpha（0）和Deltaα）。有限域方法。通过TD-DFT计算，可以预测标题化合物的电子吸收光谱，并与实验值建立了良好的一致性。此外，已经使用理论计算研究了分子静电势（MEP），计算出的HOMO和LUMO能量表明分子内的电荷转移。 （C）2014 Elsevier B.V.保留所有权利。

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