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Theoretical valence XPS and UV-visible absorption spectra of four leucodyes using MO calculations

TitleTheoretical valence XPS and UV-visible absorption spectra of four leucodyes using MO calculations
Publication TypeJournal Article
Year of Publication1998
AuthorsTakaoka, K, Maeda, S, Miura, H, Endo, K, Chong, DP
JournalBulletin of the Chemical Society of Japan
Volume71
Pagination807-816
Date PublishedApr
Type of ArticleArticle
ISBN Number0009-2673
KeywordsHAM-3, MODEL, POLYMERS, RAY PHOTOELECTRON-SPECTRA
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 K alpha photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth 0.10E(k) (E-k = E’(k) -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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