Research & Teaching Faculty

Default Header Image

Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules obtained by MO calculations

TitleTheoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules obtained by MO calculations
Publication TypeJournal Article
Year of Publication2000
AuthorsTakaoka, K, Maeda, S, Miura, H, Otsuka, T, Endo, K, Chong, DP
JournalBulletin of the Chemical Society of Japan
Volume73
Pagination43-51
Date PublishedJan
Type of ArticleArticle
ISBN Number0009-2673
KeywordsHAM-3, MODEL, OLIGOMERS, PHTHALOCYANINES, POLYMERS, STATES, XPS
Abstract

Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules (N, N’-diphenyl-1,4-phenylenediamine (DPPD), p-quaterphenyl (PQP), 2, 3, 7, 8, 12, 13, 17, 18-octaethyl-21H, 23H-porphyrin (OEP), and 29H, 31H-phthalocyanine (PC)) have been obtained by semiempirical HAM/3 and ZINDO MO calculations, respectively. The Al K alpha photoelectron spectra were simulated using Gaussian lineshape functions of an approximate linewidth 0.10 E-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 and other energy effects, as stated in previous studies. The theoretical valence spectra of the four conductive compounds are in good accordance with the observed ones. The theoretical UV-visible absorption curves of DPPD, PQP, OEP, and PC were obtained after AM1 calculations with COSMO option to reflect solvent effects. The absorption curves as simulated with Gaussian lineshape functions of a constant linewidth of 0.003 eV. Correspond well to the observed spectra. For PC, the simulated spectrum which consists of 0.5 inner protonation (IP) and 0.5 outer protonation (OP) types for PC-ring shows much better agreement with the experimental spectrum in H2SO4 than the spectrum of either TP or OP type alone.

URL<Go to ISI>://000085355700005