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Cite this article as: Yuan Li,Shi Bin,Yu Jian-Cheng,Tang Tian-Yu,Yuan yuan,Tang Yan-Lin. Molecular structure and spectral properties of l-theanine under external field [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 7 (in Chinese)
Molecular structure and spectral properties of l-theanine under external field
Hits 157  Download times 37  Received:April 29, 2019  Revised:May 20, 2019
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Key Words   L-theanine  External electric field  Density functional theory  Spectrum
Author NameAffiliationE-mail
Yuan Li School of Physics, Guizhou University zhengyuxu@foxmail.com 
Shi Bin 贵州大学物理学院  
Yu Jian-Cheng 贵州大学物理学院  
Tang Tian-Yu 贵州大学物理学院  
Yuan yuan 贵州大学物理学院  
Tang Yan-Lin 贵州大学物理学院  
    L-theanine(N-ethyl-L-glutamine) is a class of non-protein amino acid with hypotension and antioxidation. It is helpful to understand the properties of L-theanine molecules by studying its structure and spectral characteristics under external field. The B3LYP method is used to optimize the geometric configuration of L-theanine molecules at the base ground level of 6-311g(d, p) based on the density functional theory in Gaussian 09W-D01 software. On this basis, the bond lengths and vibrational frequencies of L-theanine molecule are calculated under different external electric fields (0 / 0.0125 a.u.). The corresponding infrared spectra are obtained from above calculation. At the same time, the time-dependent density functional method (TD-DFT) is used to calculate the influence of external electric field on the excited states, frontier orbital and energy gaps of molecules under the same basis set. The results show that the molecular structure and its ultraviolet and infrared spectra change with the external electric field intensity. With the increase of external electric field, the frequency of stretching vibration is red-shift, and the frequency of bending vibration is blue-shift. The energy gap increases slightly at first and then increases with the decrease of electric field, and the UV absorption spectrum shifts blue-shift and then red-shift. This study can provide a theoretical basis for the detection, synthesis and biological activity of L-theanine.

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