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|Title: ||THEORETICAL INVESTIGATION OF NITROGEN-CONTAINING POLYISOTHIANAPHTHENE DERIVATIVES|
|Authors: ||QUATTROCCHI, C|
|Issue Date: ||1995|
|Publisher: ||ELSEVIER SCIENCE SA LAUSANNE|
|Citation: ||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.|
|ISI #: ||A1995QL60100279|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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