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
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
收藏
页码:582 / 587
页数:6
相关论文
共 25 条
[1]   SELF-CONSISTENT-FIELD ITERATIVE TRANSFER PERTURBATION METHOD AND ITS APPLICATION TO THE INTERACTION BETWEEN A POLYMER AND A SMALL MOLECULE [J].
AOKI, Y ;
IMAMURA, A ;
MOROKUMA, K .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (02) :1147-1152
[2]   SELF-CONSISTENT-FIELD VARIATIONAL APPROACH TO THE INTERACTION BETWEEN A POLYMER AND A SMALL MOLECULE [J].
AOKI, Y ;
IMAMURA, A ;
MOROKUMA, K .
THEORETICA CHIMICA ACTA, 1989, 75 (04) :247-260
[3]   STRUCTURES OF CIS-POLYACETYLENE AND HIGHLY CONDUCTING DERIVATIVES [J].
BAUGHMAN, RH ;
HSU, SL ;
PEZ, GP ;
SIGNORELLI, AJ .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (12) :5405-5409
[4]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[5]   REFINEMENT OF THE CRYSTAL STRUCTURE OF N(CH3)4I5 [J].
BROEKEMA, J ;
HAVINGA, EE ;
WIEBENGA, EH .
ACTA CRYSTALLOGRAPHICA, 1957, 10 (09) :596-596
[6]   NICKEL-COMPLEXES WITH SULFUR-CONTAINING LIGANDS AS INITIATORS OF THE POLYMERIZATION OF PHENYLACETYLENE [J].
CIANCIUSI, AM ;
FURLANI, A ;
LAGINESTRA, A ;
RUSSO, MV ;
PALYI, G ;
VIZIOROSZ, A .
POLYMER, 1990, 31 (08) :1568-1580
[7]  
FEAST WJ, 1986, POLYM B, V16, P311
[8]   VIBRATIONAL SPECTROSCOPY OF IODINE-DOPED POLY(PHENYL)ACETYLENE [J].
FERRARO, JR ;
MARTIN, K ;
FURLANI, A ;
RUSSO, MV .
APPLIED SPECTROSCOPY, 1984, 38 (02) :267-270
[9]  
FERRARO JR, 1990, IN PRESS APPL SPECTR
[10]  
FREDIKSSON C, 1990, ICSM 90 TUBINGEN, V1, P140