Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3 C5 N).
Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3 C5 N).
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甲基氰基二乙炔 (CH3 C5 N) 的红外和拉曼光谱。
DOI：
10.1002/cphc.201600437
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发表时间：
2016
期刊：
影响因子：
2.9
通讯作者：
R. Kołos
中科院分区：
文献类型：
--
作者：
U. Szczepaniak;M. Turowski;T. Custer;M. Gronowski;Nicolas Kerisit;Y. Trolez;R. Kołos
用红外吸收和拉曼散射相结合的方法研究了甲基氰基二乙炔（CH_3-C_5-N）的光谱性质。分析了气相、低温基质隔离和纯固相物质。在16个正常振动模式中，有14个是直接观察到的。的光谱的分析是由量子化学计算的振动频率，红外吸收强度，和拉曼散射活动在密度泛函理论和从头算水平的辅助。 以前的分配气相红外吸收带进行了重新审视和扩展。
A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH3 C5 N). Gas-phase, cryogenic matrix-isolated, and pure solid-phase substance was analyzed. Out of 16 normal vibrational modes, 14 were directly observed. The analysis of the spectra was assisted by quantum chemical calculations of vibrational frequencies, IR absorption intensities, and Raman scattering activities at density functional theory and ab initio levels. Previous assignments of gas-phase IR absorption bands were revisited and extended.