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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3632

Title: OPTICAL-ABSORPTION SPECTRA OF AROMATIC ISOTHIANAPHTHENE OLIGOMERS - THEORY AND EXPERIMENT
Authors: QUATTROCCHI, C
LAZZARONI, R
BREDAS, JL
KIEBOOMS, Rafael
VANDERZANDE, Dirk
GELAN, Jan
VANMEERVELT, L
Issue Date: 1995
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 99(12). p. 3932-3938
Abstract: We investigate the optical absorption spectra of aromatic isothianaphthene oligomers, from the monomer up to the tetramer, with a combined theoretical and experimental approach. Geometry optimizations are performed with the semiempirical Austin Model 1 method on disilylated isothianaphthene oligomers of increasing chain length. The calculated geometric parameters are compared to those obtained from the single-crystal structure of the 3,3'-bis(tert-butyldimethylsilyl)-1,1'-biisothianaphthene. We then use the intermediate neglect of differential overlap method, coupled to single configuration interaction, to simulate theoretically the optical absorption spectra of the oligomers. The corresponding experimental spectra are recorded in n-hexane solution, and their evolution with chain length is discussed on the basis of the theoretical data.
Notes: UNIV MONS,CTR RECH ELECTRON & PHOTON MOLEC,SERV CHIM MAT NOUVEAUX,B-7000 MONS,BELGIUM. LIMBURGS UNIV CENTRUM,DIV SCHEIKUNDE,INST MAT ONDERZOEK,B-3590 DIEPENBEEK,BELGIUM. KATHOLIEKE UNIV LEUVEN,MACROMOLEC STRUCT CHEM LAB,B-3001 LOUVAIN,BELGIUM.
URI: http://hdl.handle.net/1942/3632
DOI: 10.1021/j100012a011
ISI #: A1995QN63200011
ISSN: 0022-3654
Type: Journal Contribution
Appears in Collections: Research publications

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