A SEMIEMPIRICAL APPROACH FOR THE CALCULATION OF THE VIBRATIONAL-SPECTRA OF CONDUCTING POLYMERS - THE CASE OF POLYSELENOPHENE

Authors
RAMIREZ FJ HERNANDEZ V ZOTTI G NAVARRETE JTL
Citation
Fj. Ramirez et al., A SEMIEMPIRICAL APPROACH FOR THE CALCULATION OF THE VIBRATIONAL-SPECTRA OF CONDUCTING POLYMERS - THE CASE OF POLYSELENOPHENE, Journal of molecular structure, 348, 1995, pp. 91-94
Citations number
9
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
348
Year of publication
1995
Pages
91 - 94
Database
ISI
SICI code
0022-2860(1995)348:<91:ASAFTC>2.0.ZU;2-C
Abstract
The vibrational dynamics of oligomers of selenophene is treated theore tically and the experimental infrared and Raman spectra are studied in order to derive information for the interpretation of the spectra of pristine polyselenophene. Both the electronic and geometrical structur es as well as the dynamical and spectroscopic properties have been cal culated by the semiempirical PM3 method. For the polymer, k=0 phonon f requencies are calculated and a vibrational assignment in proposed.