Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene

被引：72

作者：

Greaves, SJ ^{[1
]}

Flynn, EL ^{[1
]}

Futcher, EL ^{[1
]}

Wrede, E ^{[1
]}

Lydon, DP ^{[1
]}

Low, PJ ^{[1
]}

Rutter, SR ^{[1
]}

Beeby, A ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/jp054426h

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：

The torsional motions of jet-cooled 1,4-bis(phenylethynyl)benzene (BPEB), a prototype molecular wire, were studied using cavity ring-down spectroscopy in the first UV absorption band (316-321 nm). The torsional spectrum of 1,4-bis(phenylethynyl)-2,3,5,6-tetradeuteriobenzene was also recorded in the gas phase. Both spectra were successfully simulated using simple cosine potentials to describe the torsional motions. The ground-state barrier to rotation was estimated to be 220-235 cm(-1), which is similar to that of diphenylacetylene (tolane). Complementary DFT calculations were found to overestimate the torsional barrier.

引用

收藏

页码：2114 / 2121

页数：8

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