INTERPRETATION OF THE RAMAN-SPECTRA OF POLYISOTHIANAPHTHENE - IS THE STRUCTURE AROMATIC OR QUINONOID

被引：18

作者：

CUFF, L ^{[1
]}

KERTESZ, M ^{[1
]}

GEISSELBRECHT, J ^{[1
]}

KURTI, J ^{[1
]}

KUZMANY, H ^{[1
]}

机构：

[1] UNIV VIENNA,INST FESTKORPERPHYS,A-1090 VIENNA,AUSTRIA

来源：

SYNTHETIC METALS | 1993年 / 55卷 / 01期

关键词：

D O I：

10.1016/0379-6779(93)90992-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The interpretation of the Raman spectrum of undoped polyisothianaphthene (PITN) is used to elucidate the preference of the aromatic (A) vs. quinonoid (Q) form. Calculated spectra are built from the scaled quantum mechanical oligomer force field (SQMOFF) method, which is based on the ab initio force constants of an oligomer, and are empirically scaled to produce good agreement for thiophene. Then the polymer spectra are predicted without any new parameters. Data are used to interpret in situ Raman measurements on PITN in various oxidation states. The results are consistent with a quinonoid gound state for PITN, in agreement with theoretical and NMR results.

引用

页码：564 / 569

页数：6

共 17 条

[1] TOWARDS ORGANIC POLYMERS WITH VERY SMALL INTRINSIC BAND-GAPS .1. ELECTRONIC-STRUCTURE OF POLYISOTHIANAPHTHENE AND DERIVATIVES [J].