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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural and vibrational characterization of tetracyanoethylene-hexamethylbenzene as a function of pressure
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Structural and vibrational characterization of tetracyanoethylene-hexamethylbenzene as a function of pressure

机译：四氰基乙烯-六甲基苯的结构和振动表征与压力的关系

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摘要

The neutron powder diffraction and inelastic neutron scattering (INS) spectra of the electron donor-acceptor complex, tetracyanoethylene-hexamethylbenzene have been studied as a function of pressure to 0.414 GPa. Using the PW91 and PBE density functional theories, the unit cell vectors were calculated as a function of pressure and are compared to those experimentally obtained from the diffraction data. The calculated lattice vectors display large errors at low pressures but were found to be in close agreement with the experimental vectors at 0.414 GPa. Comparison of the experimental INS spectra of the TCNE-HMB enabled assignment of specific vibrational modes while providing a direct measurement of the effect of pressure on the complex. The PW91 vibrational frequency calculations reproduced both the vibrational intensities and frequencies with relative accuracy.
机译：已经研究了电子给体-受体配合物四氰基乙烯-六甲基苯的中子粉末衍射和非弹性中子散射（INS）光谱与压力至0.414 GPa的关系。使用PW91和PBE密度泛函理论，计算了单位细胞向量作为压力的函数，并将其与从衍射数据实验获得的向量进行比较。计算得出的晶格矢量在低压下显示出较大的误差，但发现与0.414 GPa的实验矢量非常吻合。通过比较TCNE-HMB的实验INS光谱，可以指定特定的振动模式，同时可以直接测量压力对复合物的影响。 PW91振动频率计算以相对准确的方式再现了振动强度和频率。

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