@article {4415,
	title = {Theoretical valence XPS and UV-visible absorption spectra of four leucodyes using MO calculations},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {71},
	number = {4},
	year = {1998},
	note = {ISI Document Delivery No.: ZP865Times Cited: 8Cited Reference Count: 26},
	month = {Apr},
	pages = {807-816},
	type = {Article},
	abstract = {Semiempirical HAM/3 MO program was used to obtain the theoretical valence X-ray photoelectron spectra (XPS) of the two leuco dyes (2{\textquoteright}-anilino-6{\textquoteright}-diethylamino-3{\textquoteright}-methylspiro[isobenzofuran-1(3H),9{\textquoteright}-[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{\textquoteright}-chloro-6{\textquoteright}-diethylamino-3{\textquoteright}-methylspiro[isobenzofuran-1 (3H),9{\textquoteright}-[9H]xanthene]3-one (DEAMCF), and 3{\textquoteright},6{\textquoteright}-bis(diethylamino)-spiro [isobenzofuran-1 (3H),9{\textquoteright}-[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{\textquoteright}(k) -WD), where E{\textquoteright}(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.},
	keywords = {HAM-3, MODEL, POLYMERS, RAY PHOTOELECTRON-SPECTRA},
	isbn = {0009-2673},
	url = {<Go to ISI>://000073796400006},
	author = {Takaoka, K. and Maeda, S. and Miura, H. and Endo, K. and Chong, D. P.}
}
