Vibrational assignment of α-cyanoacetylacetone

被引：31

作者：

Tayyari, SF ^{[1
]}

Reissi, H

Milani-Nejad, F

Butler, IS

机构：

[1] Univ Ferdowsi, Dept Chem, Mashhad, Iran

[2] McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada

来源：

VIBRATIONAL SPECTROSCOPY | 2001年 / 26卷 / 02期

关键词：

alpha-cyanoacetylacetone; intramolecular hydrogen bond; vibrational spectra; beta-diketones; 3-cyano-pentane-2,4-dione;

D O I：

10.1016/S0924-2031(01)00115-1

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The infrared and Raman spectra of alpha -cyanoacetylacetone have been analyzed by the aid of ab initio calculations at post-Hartree-Fock (MP2) and density functional theory (DFT) levels and by considering the spectral behavior upon deuteration of the enolated proton. The results are compared with those of acetylacetone. The calculated hydrogen bond strength is 16.26 kcal/mol. It is shown that a strong interaction between C=C stretch and OH in-plane bending motions in CNAA as well as other beta -diketones give rise to two Raman active lines in 1500 and 1300 cm(-1) regions. The intensity ratio of these two lines could be used as criteria for the estimation of the intramolecular hydrogen bond strength in the cis-enol form of beta -diketones. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：187 / 199

页数：13

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