IODINE POLYPHENYLACETYLENE CHARGE-TRANSFER COMPLEX - AN ABINITIO QUANTUM-CHEMICAL ASSESSMENT

被引：3

作者：

ANDREOCCI, MV

BOSSA, M

FURLANI, A

POLZONETTI, G

RUSSO, MV

机构：

[1] Department of Chemistry, University La Sapienza, 00185 Rome

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 06期

关键词：

D O I：

10.1016/0009-2614(91)80318-R

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ab initio MO-LCAO-HF method has been used to calculate the electronic structure of the iodine-polyphenylacetylene charge-transfer complex (PPA-I2). 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 e at short distances. The computed charges at the energy minimum have been successfully introduced into the curve fitting of the I-3d5/2 core level spectrum of PPA-I2 films, giving good agreement between experimental and theoretical results.

引用

页码：582 / 587

页数：6

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[12] THE INFLUENCE OF THE LIGANDS ON THE CATALYTIC ACTIVITY OF A SERIES OF RH1 COMPLEXES IN REACTIONS WITH PHENYLACETYLENE - SYNTHESIS OF STEREOREGULAR POLY(PHENYL) ACETYLENE [J].