Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives

Taoufik N.; Marcos ES.; Pappalardo RR.

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Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives

机译：简单硝基烯酮酮衍生物的红外光谱中羰基和碳-碳双键基团的异常光谱行为

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The assignment of the vibrational spectra of several isomers of the simple nitroenamine Me(H)N-C(H)=C(NO2)COMe has been theoretically examined (DFT at the B3LYP level using cc-pvtz basis sets) and a normal mode analysis of vibrations has been undertaken. Contrary to the usually expected, analysis of the computed IR spectra shows the inversion of the carbonyl stretching band and the 'enamine band' (a coupled mode that is mainly a combination of the C=C and C-N stretchings) for the configurational isomer where the amino and carbonyl groups are forming an intramolecular hydrogen bonding. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 29]

机译：理论上已经检查了简单亚硝胺Me（H）NC（H）= C（NO2）COMe的几种异构体的振动光谱的分配（使用cc-pvtz基集在B3LYP级别上进行DFT）和正态分析已经进行了振动。与通常预期的相反，对计算得到的IR光谱的分析显示，对于构型异构体，羰基拉伸带和“烯胺带”（主要是C = C和CN拉伸的结合模式）的反转。氨基和羰基正在形成分子内氢键。（C）2000 Elsevier Science B.V.保留所有权利。 [参考：29]

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《Chemical Physics Letters》 |2000年第6期|共7页
作者
Taoufik N.; Marcos ES.; Pappalardo RR.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Push-pull ethylenes; Molecular geometries; Force-field; Isomerism; Ketones;

机译：推挽式乙烯;分子几何;力场;异构;酮;

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1. Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives [J] . Taoufik N., Marcos ES., Pappalardo RR. Chemical Physics Letters . 2000,第5a6期

机译：简单硝基烯酮酮衍生物的红外光谱中羰基和碳-碳双键基团的异常光谱行为
2. Combined infrared spectroscopic and computational study on simpler capsaicin derivatives and their anion intermediates in the scavenging of free radicals [J] . Yancheva D., Stoyanov S., Anichina K., Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2020,第1期

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3. Why Are the Terminal ν(CO) Infrared Spectra of Metal Cluster Carbonyls So Often So Simple? [J] . S. F. A. Kettle, E. Diana, R. Rossetti Journal of the American Chemical Society . 1997,第35期

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6. Components of the carbonyl stretching band in the infrared spectra of hydrated 12-diacylglycerolipid bilayers: a reevaluation. [O] . R. N. Lewis, R. N. McElhaney, W. Pohle, 1994

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Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives

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