Li Yuan-Yi, Li Ren-Zhong, Wang Xin-Yu
School of Environmental and Chemical Engineering, Xi'an Polytechnic University, Xi'an, 710048, People's Republic of China.
J Mol Model. 2023 Jul 18;29(8):254. doi: 10.1007/s00894-023-05663-9.
We investigated the interaction between glycine and Li in water environment based on the Gly·Li(HO) (n = 0-8) cluster. Our study shows that for Gly·Li, Li binds to both carbonyl oxygen and amino nitrogen to form a bidentate structure, and the first three water molecules preferentially interact with Li. For n = 0-5, the complexes of Gly·Li(HO) exist in neutral form, and when the water number reached 6, the complex can coexist in neutral and zwitterionic form, then zwitterionic structures are dominant for n = 7, 8. The analyses by RDG, AIM, and ESP in conjunction with the calculated interaction energies show that the interaction between Li and Gly decreases gradually with the water molecules involved successively from n = 1 to 6 and then increases for n = 7-8. Additionally, the infrared spectra of Gly·Li(HO) (n = 0-8) are also calculated.
The initial structures were optimized using Gaussian 09 program package in B3LYP-D3 (BJ)/6-311G(d, p) method, and the frequency was calculated with 6-311 + G(2d, p) basis set. GaussView5.0.9 was used to view simulation infrared spectra. The noncovalent interaction method (NCl), energy decomposition (EDA), atoms in molecules (AIM) analysis, and electrostatic potential (ESP) analyses were conducted using Multiwfn software to gain a deeper understanding of the interaction properties of Gly, Li, and water.
我们基于甘氨酸·锂（水）（n = 0 - 8）团簇研究了水环境中甘氨酸与锂之间的相互作用。我们的研究表明，对于甘氨酸·锂，锂与羰基氧和氨基氮都结合形成双齿结构，并且前三个水分子优先与锂相互作用。对于n = 0 - 5，甘氨酸·锂（水）配合物以中性形式存在，当水分子数达到6时，配合物可以以中性和两性离子形式共存，然后对于n = 7、8，两性离子结构占主导。通过RDG、AIM和ESP分析并结合计算得到的相互作用能表明，锂与甘氨酸之间的相互作用随着依次参与的水分子数从n = 1到6逐渐降低，然后对于n = 7 - 8又增加。此外，还计算了甘氨酸·锂（水）（n = 0 - 8）的红外光谱。
使用高斯09程序包在B3LYP - D3（BJ）/6 - 311G（d，p）方法下优化初始结构，并用6 - 311 + G（2d，p）基组计算频率。使用GaussView5.0.9查看模拟红外光谱。使用Multiwfn软件进行非共价相互作用方法（NCl）、能量分解（EDA）、分子中的原子（AIM）分析和静电势（ESP）分析，以更深入地了解甘氨酸、锂和水的相互作用性质。
