ABINITIO STUDY OF THE DYNAMIC PROPERTIES OF POLYTHIOPHENE

被引：9

作者：

CUI, CX ^{[1
]}

KERTESZ, M ^{[1
]}

ECKHARDT, H ^{[1
]}

机构：

[1] ALLIED SIGNAL RES & TECHNOL,MORRISTOWN,NJ 07962

来源：

SYNTHETIC METALS | 1991年 / 43卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0379-6779(91)91334-7

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The dynamical properties of polythiophene (PT) have been studied by our newly developed oligomer approach on the basis of ab initio calculations on PT oligomers. The vibrational frequencies and intensities of PT for spectroscopically active modes have been obtained, and are in reasonable agreement with the available experimental results. The predicted vibrational spectrum can be fully tested by the measurements of the polarized IR and Raman spectra, which have not been carried out yet.

引用

页码：3491 / 3496

页数：6

共 13 条

[1] [Anonymous], 1986, AB INITIO MOL ORBITA
[2] CUI CX, 1990, J CHEM PHYS, V92
[3] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
DEWAR, MJS
ZOEBISCH, EG
HEALY, EF
STEWART, JJP
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909
[4] VIBRATIONAL ANALYSIS OF HETEROCYCLIC POLYMERS - A COMPARATIVE-STUDY OF POLYTHIOPHENE, POLYPYRROLE, AND POLYISOTHIANAPHTHENE
FAULQUES, E
WALLNOFER, W
KUZMANY, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (12) : 7585 - 7593
[5] Fogarasi G., 1985, Vibrational spectra and structure. A Series of Advances. Vol.14, P125
[6] VIBRATIONAL KEY BANDS AND ELECTRICAL-CONDUCTIVITY OF POLYTHIOPHENE
FURUKAWA, Y
AKIMOTO, M
HARADA, I
[J]. SYNTHETIC METALS, 1987, 18 (1-3) : 151 - 156
[7] HASOON S, 1989, SYNTHETIC MET, V28, pC317, DOI 10.1016/0379-6779(89)90540-7
[8] DYNAMICS OF POLYTHIOPHENE
POUSSIGUE, G
BENOIT, C
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (48) : 9547 - 9560
[9] THE WEAKLY EXOTHERMIC REARRANGEMENT OF METHOXY RADICAL (CH3O) TO THE HYDROXYMETHYL RADICAL (CH2OH)
SAEBO, S
RADOM, L
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (02) : 845 - 853
[10] OPTICAL MODES OF TRANS-POLYACETYLENE
SCHUGERL, FB
KUZMANY, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (02) : 953 - 958

← 1 2 →