Light driven reactions of single physisorbed azobenzenes Supplementary information

نویسندگان

  • Maciej Bazarnik
  • Ryszard Czajka
  • Jörg Henzl
  • Karina Morgenstern
چکیده

The configuration of the gas phase molecule is obtained by density functional theory (DFT) geometry optimization using the generalized gradient approximation (GGA) functional as implemented in the Amsterdam Density Functional (ADF) software [1]. Obtained structures are adapted for adsorption on the surface as explained below. For this purpose we use the semi-empirical Parameterized Model number 3 (PM3) method. The electrostatic potential maps are built upon Zerner’s Intermediate Neglect of Differential Overlap (ZINDO) ground state calculations as implemented in ArgusLab software [2].

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منابع مشابه

Light-driven bending of diarylethene mixed crystals† †Electronic supplementary information (ESI) available: Synthetic procedures and characterization of 2a, supplementary data, and crystallographic analysis. CCDC 1060727 and 1408475. For ESI and crystallographic data in CIF or other electronic format See DOI: 10.1039/c5sc01994j Click here for additional data file. Click here for additional data file.

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تاریخ انتشار 2011