纳phthyl-终止的碳链合成、特征化和模型化: (Synthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes)

from arxiv, This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in [J. Phys. Chem. B], copyright \c{opyright} American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021%2Fjp104863v

We report a combined study on the synthesis, spectroscopic characterization and theoretical modelling of a series of {\alpha},{\omega}-dinaphthylpolyynes. We synthesized this family of naphtyl-terminated sp carbon chains by reacting diiodoacetylene and 1-ethynylnaphthalene under the Cadiot-Chodkiewicz reaction conditions. By means of liquid chromatography (HPLC), we separated the products and recorded their electronic absorption spectra, which enabled us to identify the complete series of dinaphthylpolyynes Ar-C2n-Ar (with Ar = naphthyl group and n = number of acetilenic units) with n ranging from 2 to 6. The longest wavelength transition (LWT) in the electronic spectra of the dinaphthylpolyynes red shifts linearly with n away from the LWT of the bare termination. This result is also supported by DFT-LDA simulations. Finally, we probed the stability of the dinaphthylpolyynes in a solid-state precipitate by Fourier-transform infrared spectroscopy and by differential scanning calorimetry (DSC).

翻译：我们报告了一项综合研究,研究的是一系列 ⁇ 、 ⁇ 、 ⁇ 、 ⁇ 、 ⁇ 的合成、光谱定性和理论建模;我们通过对二酰乙烯和一苯乙烯反应条件下的碳链进行反应,合成了这一环烷基半成碳链系列;通过液相色谱法,我们分离了产品并记录了其电子吸收光谱,从而使我们能够识别成全系列的 ⁇ -C2n-Ar(与Ar=环烷基组和n=丙烯基单位的数目),其范围从2到6不等; dinaphyl-CHodkiewiccz反应条件下的长波长变化(LWT),与光线终止的LWT(HLL)相距线线性移动;这一结果也得到了DFT-LDA模拟的支持。最后,我们通过一个固态的红外红外线和四氟红外线的红外红外光学变压,通过一个固态的红外光学模型探测dinaphyphylphyprysmal-remaysmal-remamlisyl-slimmalsmal-dremapsy-dsl-dslimmalsml-d-d-d-dremalmaldsl-d-d-d-d-dremalmmalsmmals)的电流变换成。

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