arXiv 1111.27162011-11-11physics.chem-ph

二萘基多炔的振动表征：研究封端sp碳链的模型体系

Vibrational characterization of dinaphthylpolyynes: A model system for the study of end-capped sp carbon chains

Eugenio Cinquanta, Luca Ravagnan, Ivano Eligio Castelli, Franco Cataldo, Nicola Manini, Giovanni Onida, Paolo Milani

备注：: The following article has been accepted by Journal of Chemical Physics. After it is published, it will be found at http://jcp.aip.org/
发表信息：: J. Chem. Phys. 135, 194501 (2011)
DOI：: 10.1063/1.3660211

摘要：

本文采用多波长共振拉曼光谱、紫外-可见光谱和傅里叶变换红外光谱，结合从头算密度泛函理论（DFT）计算，系统研究了萘端sp碳链（二萘多炔）的共振和振动性质.我们表明，MWWR和FT-IR光谱特别适合于识别不同长度和不同终端的链，分别。通过DFT计算，我们进一步将这些发现扩展到由其他有机结构封端的sp碳链。目前的分析表明，结合MWRR和FT-IR提供了一个强有力的工具，以绘制一个完整的图片化学稳定的sp碳链。

英文摘要：

We perform a systematic investigation of the resonance and vibrational properties of naphthyl-terminated sp carbon chains (dinaphthylpolyynes) by combined multi-wavelength resonant Raman (MWRR) spectroscopy, ultraviolet-visible spectroscopy, and Fourier-transform infrared (FT-IR) spectroscopy, plus ab initio density functional theory (DFT) calculations. We show that the MWWR and FT-IR spectroscopies are particularly suited to identify chains of different lengths and different terminations, respectively. By DFT calculations, we further extend those findings to sp carbon chains end-capped by other organic structures. The present analysis shows that combined MWRR and FT-IR provide a powerful tool to draw a complete picture of chemically stabilized sp carbon chains.

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