Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3635
Title: THEORETICAL INVESTIGATION OF NITROGEN-CONTAINING POLYISOTHIANAPHTHENE DERIVATIVES
Authors: QUATTROCCHI, C
LAZZARONI, R
KIEBOOMS, Rafael
VANDERZANDE, Dirk 
GELAN, Jan 
BREDAS, JL
Issue Date: 1995
Publisher: ELSEVIER SCIENCE SA LAUSANNE
Source: SYNTHETIC METALS, 69(1-3). p. 691-692
Abstract: We use a quantum-chemical approach to investigate the geometric and electronic structure of aza and diaza derivatives of polyisothianaphthene (PITN). Semiempirical Austin Model 1 (AM1) calculations are performed on a series of oligomers of increasing chain length; the oligomers are capped by various end groups that lead to either aromatic or quinoid geometric structures. The relative stabilities of the aromatic and quinoid polymers are estimated on the basis of the energy per repeat unit (Epru) and the electronic properties are evaluated with the Valence Effective Hamiltonian (VEH) method.
Notes: LIMBURGS UNIV CENTRUM,INST MAT ONDERZOEK,DIV SCHEIKUNDE,B-3590 DIEPENBEEK,BELGIUM.QUATTROCCHI, C, UNIV MONS,CTR RECH ELECTR & PHOTON MOLEC,SERV CHIM MAT NOUVEAUX,PL PARC 20,B-7000 MONS,BELGIUM.
Document URI: http://hdl.handle.net/1942/3635
DOI: 10.1016/0379-6779(94)02617-8
ISI #: A1995QL60100279
Type: Journal Contribution
Appears in Collections:Research publications

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