Theoretical Valence XPS and UV-Visible Absorption Spectra of Four Leuco Dyes Using MO Calculations.

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  • Theoretical Valence XPS and UV-Visible

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Abstract

Semiempirical HAM/3 MO program was used to obtain the theoretical valence X-ray photoelectron spectra (XPS) of the two leuco dyes (2′-anilino-6′-diethylamino-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3-one (DEAMAF) and 3,3-bis(4-dimethylaminophenyl)-6-dimethylamino-1(3H)-isobenzofuranone (CVL)) and UV-visible adsorption spectra of the four leuco dyes (DEAMAF, CVL, 2′-chloro-6′-diethylamino-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3-one (DEAMCF), and 3′,6′-bis(diethylamino)-spiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3-one (Rhodamine B base). The calculated Al Kα photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth 0.10Ek (Ek = Ek′ − WD), where E′k is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other energy effects. On the other hand, the absorption curves were simulated with Gaussian lineshape functions of a constant linewidth of 0.02 eV. The theoretical valence energy levels corresponded well to the spectra of two leuco dyes observed 0—40 eV, while the simulated adsorption spectra were shifted for a good fit with the experimental solution spectra in the range of 250—700 nm.

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