CONFIGURATIONAL PROPERTIES OF POLYPYRROLE CHAINS

被引：6

作者：

YURTSEVER, E

ERMAN, B

机构：

[1] BOGAZICI UNIV,SCH ENGN,POLYMER RES CTR,BEBEK 80815,TURKEY

[2] TUBITAK,ADV POLYMER RES CTR,BEBEK 80815,TURKEY

来源：

POLYMER | 1993年 / 34卷 / 18期

关键词：

CONJUGATED POLYMERS; POLYPYRROLES; SEMIEMPIRICAL QUANTUM-MECHANICAL CALCULATIONS; ROTATIONAL ISOMERIC STATE MODEL; CHARACTERISTIC RATIO; PERSISTENCE LENGTH; WORM-LIKE CHAIN MODEL; CONDUCTIVITY; SINGLE POLYPYRROLE CHAIN CONFIGURATIONS; MOPAC; MOLCAD;

D O I：

10.1016/0032-3861(93)90515-C

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Conformational energy surfaces are determined as functions of torsional angles of bonds between rings for an alpha-alpha pyrrole trimer by using semiempirical quantum-mechanical calculations (AM1). Isomeric states for torsional rotations are identified as positions of minimum energy. Statistical weights determined on this basis are used in calculating the average dimensions of polypyrrole chains by the rotational isomeric state (RIS) model and the matrix multiplication scheme. Results of calculations indicate that the chains have unusually large characteristic ratios and persistence lengths with very strong temperature dependence. Characteristic ratios obtained by the RIS model show perfect agreement, in a wide temperature range, with the predictions of the worm-like chain model.

引用

页码：3887 / 3892

页数：6

共 21 条

[1] ELECTRONIC-PROPERTIES OF POLYPYRROLE - AN ABINITIO HARTREE-FOCK STUDY [J].