New Oxymederivatives of Perfluorinated 1,3-Diketone: Synthesis, Properties, Studies by DFT and TD-DFT Methods

被引：0
作者：
Volkova, D. S. [1 ]
Ivanenko, T. Y. [1 ]
Kukushkin, A. A. [3 ]
Root, E. V. [3 ,4 ]
Oberenko, A. V. [2 ,5 ]
Lutoshkin, M. A. [1 ]
机构：
[1] RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr, SB,Fed Res Ctr, Krasnoyarsk 660036, Russia
[2] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[3] Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia
[4] Krasnoyarsk State Med Univ, Krasnoyarsk 660022, Russia
[5] Russian Minist Internal Affairs Siberian Fed Dist, Criminal Expertise Ctr, Directorate Law Enforcement Transport Means, Krasnoyarsk 660058, Russia
来源：
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2023年 / 59卷 / 08期
关键词：
trifluorinated diketones; nitrosation; nitrosodicetones; diketone oximes; DFT; TD-DFT; NMR; BASIS-SETS; BORON;
D O I：
10.1134/S1070428023080110
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
A number of hitherto unknown trifluorinated beta-diketone oxymes were obtained by direct nitrosation with sodium nitrite in an acidic medium. 4,4,4-Trifluoro-2-(hydroxyimino)-1-(thiophene-2-yl)butane-1,3-dione and 4,4,4-trifluoro-2-(hydroxyimino)-1-phenylbutane-1,3-dione have been characterized by various physicochemical methods. The structure of the formed compounds was confirmed using FTIR, UV-visible spectroscopy, NMR and GC-MS. The spectral characteristics of the obtained compounds were modeled using DFT and TD-DFT calculations.
引用
收藏
页码：1363 / 1369
页数：7
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