Theoretical study of metal ion impact on geometric and electronic properties of terbutaline compounds

摘要

Geometric configuration, UV-Vis absorption spectra, and reactivity of the eight common metal ions (M) with the precursor (L) of terbutaline were calculated by density functional theory (B3LYP) at the level of 6-311+G(d,p) (M=Mg, Ca, Mn, Fe, Ni, Co, Cu, Zn). The binding energy of the complex and the analysis of the natural bond orbital show that the L can bind to the M(II) ion to form a stable complex ML. The results of time-dependent density functional analysis (TD DFT) show that the UV-Vis absorption spectra of the other seven ML molecules have a larger red shift than L, except that ZnL is almost invariant. The density functional activity index (DFRT) and the energy decomposition analysis (EDA) shows that the electrostatic effect is the main contribution of the complex ML, and the stereo-effect or exchange-related energy also has certain contribution.