Investigation of the UV–Vis absorption of bis(N-methylthiosemicarbazonato) zinc Zn[ATSM]

The electronic structure and absorption spectra of Zn[ATSM] 2 has been modelled using ZINDO and TD-DFT methods. The calculations reproduce both the physical and electronic structure of the complex, and provided good agreement with the X-ray crystal structure and UV–Vis absorption spectrum. The calculated electronic structure was used to generate a qualitative picture of the changes in electron distribution that occur during the absorption of light. The calculated shifts in electron density after absorption of a photon suggest a new synthetic direction for this project.