A Density Functional Theory Study on the Metal Binding Properties and Electronic Transitions of Dithienopyrole Derivatives

Abstract

The metal binding energies and electronic properties of the complexes M-Py1A (M: Cd, Fe, Co, Cu, Hg, Ni, Pb, Zn; Py1A = deprotonated cyanoacetic) were studied using density functional theory (DFT) with B3LYP method. Comparative metal binding energies of metal complexes are as follows: Pb²⁺>Cu²⁺>Ni²⁺>Co²⁺>Fe²⁺> Hg²⁺>Cd²⁺>Zn²⁺. The electronic transitions of Fe, Ni, Co, Zn, Cd, Hg, Cu, and Pb are assigned as LLCT, LLCT, LMCT, LMCT, LMCT/LLCT, MLCT and LMCT, respectively. Solvation effect of Cu-Py1A complex was calculated in gas phase and tetrahydrofuran(THF). The results provide slightly red-shifted spectra from 540 to 541 nm.

Keywords:

• DFT study
• metal binding energy
• cyanoacetic acid