Theoretical Investigation the Compounds of Lanthanum Coordinated with Dihydromyricetin

Abstract

In order to study in depth the complexes formed by dihydromyricetin and lanthanum which may have a good medical effect. Theoretical study of the molecular structure of dihydromyricetin (DMY) compound containing lanthanum were carried out by using density functional theory (DFT) under the B3LYP/6-311G (d, p) level. All the results shown that the coordination compounds of lanthanum with dihydromyricetin (DMY) could form some different molecular modeling, for example, in this article it involved two complexes, one with a ratio of 1:3 (1La:3DMY), the other with a ratio of 1:4 (1La:4DMY). The main parameters of infrared frontier, atomic charge distribution, binding energy, and molecular orbital and energy from the theoretical simulation for La-3DMY and La-4DMY compounds were analyzed and compared with each other. What’s more, this work was expected to provide significant information for understanding the characteristics of La-DMY compounds at the molecular level and offer valuable comprehensive guides for future experiments.