MOLECULAR-CONFORMATION OF 2,2'-BITHIOPHENE DETERMINED BY GAS-PHASE ELECTRON-DIFFRACTION AND AB-INITIO CALCULATIONS

被引：137

作者：

SAMDAL, S

SAMUELSEN, EJ

VOLDEN, HV

机构：

[1] UNIV TRONDHEIM,DEPT PHYS & MATH,N-7034 TRONDHEIM,NORWAY

[2] UNIV OSLO,DEPT CHEM,N-0315 OSLO,NORWAY

来源：

SYNTHETIC METALS | 1993年 / 59卷 / 02期

关键词：

D O I：

10.1016/0379-6779(93)91035-Z

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Gas phase electron diffraction was performed at 97-98-degrees-C on 2,2'-bithiophene and the experimental data show the existence of two conformations, anti-like and syn-like, with torsional angles of 148(3) and 36(5)-degrees and conformational weights 56(4) and 44(4)%, respectively, which are in agreement with ab initio calculations using standard 3-21G* and 6-31G* basis sets.

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页码：259 / 265

页数：7

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