Iodine-polyphenylacetylene charge-transfer complex: an ab initio quantum-chemical assessment
✍ Scribed by M.V. Andreocci; M. Bossa; A. Furlani; G. Polzonetti; M.V. Russo
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 436 KB
- Volume
- 181
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The ab initio MO-LCAO-HF method has been used to calculate the electronic structure of the iodine-polyphenylacetylene charge-transfer complex (PPA-I*). Two models have been considered for the PPA molecule: a simple one containing two phenyl groups and a more realistic one containing six phenyl groups. The calculations give automatically the charge separation between I5 and the polymer, and show that the total charge separation can be less than 1 eat short distances. The computed charges at the energy minimum have been succesfully introduced into the curve fitting of the I-3dJ,2 core level spectrum of PPA-I2 films, giving good agreement between experimental and theoretical results.