Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan, Hunan, 411105, People's Republic of China.
J Mol Model. 2020 Feb 1;26(2):39. doi: 10.1007/s00894-020-4301-3.
A novel zinc(II)-salphen-azo-benzo-15-crown-5 triad receptor was studied theoretically as ditopic recognition of hydrophobic amino acid. And density functional theory was used to investigate the Zn(II) salphen-crown ether complex (L), complex L (L with the alkaline metal cation Na), and the corresponding 1:1 sandwich complex (complex L with tryptophan). In this work, geometrical optimization was carried out using ωB97XD functional and def2-SVP basis set for all atoms. The absorption spectra and excited-states were calculated using time-dependent density functional theory and ωB97XD/def2-TZVP level. The absorption spectra data show some significantly shifts in the absorption band due to the present of Na or tryptophan. In addition, interfragment interactions between receptor L and tryptophan were analyzed in detail by Independent Gradient Model and topological properties of Bader's atoms in molecules theory, which is found to contribute to forming the metal-ligand bonds, intermolecular H-bond, and van der Waals interaction in 1:1 sandwich complex. The above results demonstrate that the L complex is a ditopic receptor to be utilized to recognize amphiphilic molecule - tryptophan.
一种新型锌（II）-salphen-偶氮苯并-15-冠-5 三联体受体被理论研究为疏水性氨基酸的双位点识别。并使用密度泛函理论研究了 Zn(II) salphen-冠醚配合物（L）、配合物 L（带碱性金属阳离子 Na）和相应的 1:1 夹心配合物（带色氨酸的配合物 L）。在这项工作中，使用 ωB97XD 函数和 def2-SVP 基组对所有原子进行了几何优化。使用时间相关密度泛函理论和 ωB97XD/def2-TZVP 水平计算了吸收光谱和激发态。吸收光谱数据表明，由于存在 Na 或色氨酸，吸收带会发生一些明显的位移。此外，通过独立梯度模型和分子中原子的 Bader 拓扑性质详细分析了受体 L 和色氨酸之间的片段间相互作用，这有助于形成金属-配体键、分子间氢键和范德华相互作用在 1:1 夹心配合物中。上述结果表明，L 配合物是一种双位点受体，可用于识别两亲分子-色氨酸。
