Yoon, Unghwi Kim, Jongsik Kim, Sang Hoon Jeong, Keunhong 2024-01-19T08:00:40Z 2024-01-19T08:00:40Z 2024-01-18 2024-01 2046-2069 https://pubs.kist.re.kr/handle/201004/112948 Metal-amino acid complexes are important compounds for the human body. Their nutritional value and anticancer, antibacterial, and catalytic properties are the focus of several studies. Density functional theory (DFT) can be used to predict their properties by optimizing their structures and performing electron population analyses. However, conventional computational methods cannot adequately determine the parameters of polymeric metal-amino acid complexes. Therefore, intermolecular interactions of polymers must be considered to correctly predict the properties of metal-amino acid and related metal complexes. In this study, different DFT protocols were used to acquire the infrared spectra and determine interatomic distances of two zinc-amino acid complexes, Zn(Gly)2 and Zn(Met)2. The results were compared to spectroscopic and X-ray crystallographic data, revealing that the M06 and M06-L functionals and the 6-311++G(d,p) basis set produced the smallest computational errors. Our results provide a foundation for future theoretical studies on other metal-amino acid and metal-organic complexes. Metal-amino acid complexes, vital for health, pose computational analysis challenges. This study employs DFT to accurately analyze zinc-amino acid complexes, guiding future metal-organic complex research. English Royal Society of Chemistry Optimal density-functional theory method for zinc-amino acid complexes determined by analyzing structural and Fourier-transform infrared spectroscopy data Article 10.1039/d3ra07172c 1 RSC Advances, v.14, no.2, pp.1051 - 1055 RSC Advances 14 2 1051 1055 Y scie scopus 001134660200001 Chemistry, Multidisciplinary Chemistry Article PROTEASOME INHIBITORS APOPTOSIS INDUCERS COPPER DFT APPROXIMATION SELECTIVITY CHEMISTRY BINDING HEALTH STATES