Vibrational spectroscopy of triazoles and tetrazole
Vibrational spectroscopy of triazoles and tetrazole
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DOI：
10.1016/s0166-1280(00)00340-7
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发表时间：
2000-09-18
影响因子：
--
通讯作者：
Keresztury, G
中科院分区：
文献类型：
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作者：
Billes, F;Endrédi, H;Keresztury, G
本文研究了三个五元氮杂环化合物的振动光谱，母体化合物：1，2，3-三唑、1，2，4-三唑和四唑及其N-氘代衍生物。这些化合物的红外光谱记录在凝聚态，而拉曼光谱测量没有偏振和使用散射光的平行和垂直偏振。采用密度泛函理论，在Becke 3 P86基组和6- 311 G（d，p）基组下计算了分子的振动基频，并将计算结果用于振动基频的归属，同时利用测得的基频对振动力常数进行了修正.这些化合物在凝聚相中的相当大的关联引起了孤立分子的一些基频的移动。然而，对于每个研究的分子，测量的频率和计算的频率之间的相对平均偏差为约1%或更小。(C)2000 Elsevier Science B. V.保留所有权利。
This work deals with the analysis of vibrational spectra of three five membered nitrogen heterocycles, the parent compounds: 1,2,3-triazole, 1,2,4-triazole and tetrazole, and their N-deuterated derivatives. The infrared spectra of these compounds were recorded in condensed states, while the Raman spectra were measured without polarization and using both parallel and perpendicular polarizations of scattered light. The fundamental vibrational frequencies were calculated applying the density functional theory with the Becke3P86 functional and the 6-311G(d,p) basis set.The results of the calculations were utilized in the assignment of the vibrational fundamentals, and the measured fundamental frequencies were used to refine the Vibrational force constants. The considerable association of these compounds in condensed phase caused shifts of some fundamental frequencies of the isolated molecules. Nevertheless, the relative mean deviations between the measured and calculated frequencies were about 1 % or less for every investigated molecule. (C) 2000 Elsevier Science B.V. All rights reserved.