L-苯丙氨酸金属镍配合物的合成、表征及理论研究

The Synthesis, Characterization and Theoretical Research of L-Phenylalanine Nickel Metal Complexes

摘要: 近年来，金属配合物在药物、催化、分析、材料、水处理、缓蚀剂等领域有广泛的应用。本文用溶剂热合成法，在碱性条件下，用L-苯丙氨酸与醋酸盐制得L-苯丙氨酸金属镍配合物，得到了黑绿色的单晶。对合成的配合物用X-ray单晶结构衍射确定了其晶体结构，并进行了红外光谱研究。为进一步了解其内在结构和性质，采用密度泛函理论，在分子水平进行了理论计算，对配合物进行了全优化，并在优化构型基础上探讨了其平衡结构、NBO电荷分布和转移以及红外光谱等。

Abstract: In recent years, metal complexes have a wide range of applications in medicine, catalysis, analysis, materials, water treatment, corrosion inhibitor and other fields. In this paper, L-phenylalanine nick-el metal complex was synthesized with L-phenylalanine and acetate made in alkaline conditions by using solvothermal synthesis method. The black and green single crystal was obtained. Then X-ray diffraction and Infrared spectrum were used to determine the crystal structure. In order to further understand its internal structure and properties, the complex was studied by theoretical calculation using density functional theory at the molecular level. Based on the optimized structure, its balance structure, NBO charge distribution and transfer, and infrared spectrum were analyzed.