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

Journal article

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. © 2009 Elsevier B.V. All rights reserved.

Authors: Christlieb, M; Holland, J; Dilworth, JR

• Publication status: Published
• Journal: INORGANICA CHIMICA ACTA
• Volume: 363
• Issue: 6
• Pages: 1133-1139
• Publication date: 2010-04-05
• DOI: 10.1016/j.ica.2009.10.006
• ISSN: 0020-1693
• Language: English
• Keywords: Imaging; Fluorescence; Absorption spectra; Electronic transitions; ZINDO; DFT