Investigation of the UV-Vis absorption of bis(N-methylthiosemicarbazonato) zinc Zn[ATSM] |
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Authors: | Martin Christlieb Jason P Holland |
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Institution: | Chemistry Research Laboratory, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, United Kingdom |
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Abstract: | The electronic structure and absorption spectra of ZnATSM] 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. |
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Keywords: | DFT Electronic transitions Absorption spectra ZINDO Fluorescence Imaging |
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