Vibrational Spectra of 3-(Adamantan-1-YL)-4-(2-Propen-1-YL)-1H-1,2,4-Triazole-5(4H)-Thione

被引：1
作者：
Gladkov, L. L. [1 ]
Matsukovich, A. S. [2 ]
Pavich, T. A. [2 ]
Gaponenko, S. V. [2 ]
El-Emam, A. A. [3 ]
机构：
[1] Belarusian State Acad Commun, 8-2 F Skorina St, Minsk 220114, BELARUS
[2] Natl Acad Sci Belarus, BI Stepanov Inst Phys, Minsk, BELARUS
[3] King Saud Univ, Coll Pharm, Riyadh, Saudi Arabia
来源：
JOURNAL OF APPLIED SPECTROSCOPY | 2017年 / 83卷 / 06期
关键词：
3-(adamantan-1-yl)-4-(2-propen-1-yl)-1H-1,2,4-triazole-5(4H)-thione; vibrational spectra; normal coordinate calculation; DFT calculation; MOLECULAR-STRUCTURE; NLO ANALYSIS; FT-RAMAN; NBO; DERIVATIVES; ADAMANTANE; HOMO; LUMO; IR;
D O I：
10.1007/s10812-017-0385-7
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Vibrational spectra of 3-(adamantan-1-yl)-4-(2-propen-1-yl)-1H-1,2,4-triazole-5(4H)-thione (C15H21N3S), which was promising for drug development, were studied experimentally and theoretically. The geometric structure and normal modes of the molecule and its dimer were calculated using quantum-mechanical density functional theory. It was shown that the experimentally obtained vibrational spectra were due to dimeric C15H21N3S structures. This conclusion was confirmed by spectra of the isotopically substituted compound with a deuterated imine. Bands at 1496 and 1549 cm(-1) were identified as markers of dimer formation. Bands at 936 and 1244 cm(-1) were found to be markers of intermolecular interactions of adamantane fragments.
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页码：924 / 930
页数：7
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