VIBRATIONAL SPECTROSCOPY OF POLYPYRROLE, THEORETICAL-STUDY

被引：150

作者：

KOSTIC, R ^{[1
]}

RAKOVIC, D ^{[1
]}

STEPANYAN, SA ^{[1
]}

DAVIDOVA, IE ^{[1
]}

GRIBOV, LA ^{[1
]}

机构：

[1] CIS ACAD SCI, VI VERNADSKII GEOCHEM & ANAL CHEM INST, MOSCOW, RUSSIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 08期

关键词：

D O I：

10.1063/1.468620

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：

Theoretical vibrational spectra of polypyrrole are presented, based on a single-periodic-chain model and harmonic potential in-plane and out-of-plane parameters transferred from the pyrrole molecule. The infrared-absorption intensities were included in the calculations for the first time in polypyrrole. Experimental spectra are analyzed and compared with theoretical ones. Some modes in the experimental spectra indicate the presence of nonplanar conformation. Also, Raman frequencies were compared with experimental ones. Significant effects of electron-phonon coupling are absent. © 1995 American Institute of Physics.

引用

页码：3104 / 3109

页数：6

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