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引用本文格式: Chang Rui,Zeng Xue-Feng,Zhu Qiu-Jin. Theoretical Spectroscopy Study of N-Glycolylneuraminic Acid in Solvent and External Electric Field [J]. J. At. Mol. Phys., 2020, 37: 185 (in Chinese) [常瑞,曾雪峰,朱秋劲. 溶剂和外电场下N-羟乙酰神经氨酸的理论光谱研究 [J]. 原子与分子物理学报, 2020, 37: 185]
 
溶剂和外电场下N-羟乙酰神经氨酸的理论光谱研究
Theoretical Spectroscopy Study of N-Glycolylneuraminic Acid in Solvent and External Electric Field
摘要点击 43  全文点击 6  投稿时间:2019-03-07  修订日期:2019-03-30
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DOI编号   
中文关键词   密度泛函理论,唾液酸,光谱,势能分布,跃迁
英文关键词   Density functional theory, sialic acid, spectrum, potential energy distribution, transition
基金项目   
作者单位E-mail
常瑞 贵州大学酿酒与食品工程学院 cr2011lz@sina.cn 
曾雪峰 贵州大学酿酒与食品工程学院 heiniuzxf@163.com 
朱秋劲 贵州大学酿酒与食品工程学院 ls.qjzhu@gzu.edu.cn 
中文摘要
    通过密度泛函理论对非人源性的红肉危害因子N-羟乙酰神经氨酸(Neu5Gc)在溶剂和外电场下的分子光谱性质进行研究。以M062X/6-311+G(d, p) 和M062X/6-311G(d,p)水平在不同介电常数的溶剂(气相,苯ε=2.27, 乙酸ε=6.2528, 乙醇ε=24.85, 甲酸ε=51.10, 水ε=78.35)和气相条件下完成几何结构优化、红外、拉曼光谱模拟,相应的,和在M062X/6-311G (d, p) 水平进行笛卡尔坐标下X轴正方向不同强度外电场(0, 0.005, 0.01, 0.015, 0.02, 0.025 a.u)下的对比计算。条件下分别完成几何结构优化、红外和拉曼光谱模拟。基于各自优化后结构在PBE1PBE/TZVP水平模拟了Neu5Gc在溶剂和外电场下的紫外光谱。结果表明,溶剂下Neu5Gc红外和拉曼光谱因溶液极性和与溶质分子间相互作用使其,结构稳定性降低,红外和拉曼光谱均产生一定蓝移,在乙醇、甲酸、水相下O-H红外收缩振动频率增高,Neu5Gc结构稳定性降低;。紫外最大吸收波长为乙酸时183.26 nm,其主要是HOMO到LUMO+1轨道的跃迁。电场下Neu5Gc的红外和拉曼光谱因诱导偶极效应差异差异较大大,在0.025 a.u时C-H键拉曼活性达到最大,伴随红外光谱收缩振动峰吸收波长蓝移;0.025 a.u时,紫外激发能最低,,紫外最大吸收波长为0.025 a.u 时的189.63 nm,主要是HOMO-4和HOMO-1到LUMO+1轨道的跃迁.。
英文摘要
    The molecular spectral properties of the non-human red meat harmful factor N-glycolylneuraminic acid (Neu5Gc) in solvent and external electric field were studied by density functional theory. The Neu5Gc geometric optimization, infrared and Raman spectra simulations were simultaneously performedThe geometric optimization was performed at the M062X/6-311+G(d, p) level, and M062X/6-311G(d,p) levels under solvents with different dielectric constants (gas phase, benzene ε = 2.27, acetic acid ε = 6.2528, ethanol ε =24.85, formic acid ε = 51.10, water ε=78.35) and the gas phase. , Correspondingly, for comparison, the infrared and Raman spectra of Neu5Gc and under the external electric field with different intensitiesy (0, 0.005, 0.01, 0.015, 0.02, 0.025 a.u) on Ccartesian coordinates X-axis positive direction was calculated at the M062X/6-311G(d, p) levels, respectively. Infrared and Raman spectroscopy simulations at simultaneously. The UV spectra under solvent and external electric field were simulated at the PBE1PBE/TZVP level based on the optimized structure. The results show that the structural stability of Neu5Gc was infrared and Raman spectra of Neu5Gc in the solvent are reduced due to the polarity and intermolecular interaction with of the solvent moleculeution, and the blue-shift phenomenon occurs on infrared and Raman spectra of Neu5Gc in the solvent.and the blue-shift phenomenon occurs. The frequency of O-H infrared shrinkage vibration increases under ethanol, formic acid and water. The maximum absorption wavelength of ultraviolet light is 183.26 nm when acetic acid is used, which is mainly the transition from HOMO to LUMO+1 orbital. The infrared and Raman spectra of Neu5Gc under the electric field are greatly different due to the induced dipole effect. The C-H bond Raman activity reaches the maximum at 0.025 au, followed by the absorption wavelength of the infrared sepctra contraction vibration peak is blue-shifted., The lowest ultraviolet excitation energy happens at 0.025a.u, and the maximum ultraviolet absorption wavelength is 189.63 nm at 0.025 au, which . It is a transition of HOMO-4 and HOMO-1 to LUMO+1 orbital.

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