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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Comparative study of the H-bond and FTIR spectra between 2,2-hydroxymethyl propionic acid and 2,2-hydroxymethyl butanoic acid
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Comparative study of the H-bond and FTIR spectra between 2,2-hydroxymethyl propionic acid and 2,2-hydroxymethyl butanoic acid

机译：2,2-羟甲基丙酸和2,2-羟甲基丁酸的氢键和FTIR光谱的比较研究

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摘要

In the present paper, the FTIR band and H-bond differences between the two dihydroxy-based carboxyls, 2,2-hydroxymethyl butanoic acid (hereinafter abbreviated to DMBA) and 2,2-hydroxymethyl propionic acid (hereinafter abbreviated to DMPA), were analyzed based on the crystal structure as well as the relation between H-bond and FTIR. band of DMPA. In addition, the energy and length of the H-bonds formed between COOH, between OH, between COOH and OH were also calculated via molecular modeling. The results showed that three H-bond types existing in DMPA while only two in DMBA. The COOH pattern and H-bond type in DMBA and DMPA can be preliminarily judged according to the band position and relative strength of the vOH and vCOOH in FTIR spectrum. The H atom in COOH is a stronger H-bond donor than that in primary OH, while the O atom in primary OH is a stronger H-bond acceptor than that in COOK The H-bond formed by two COOH is, therefore, weaker than that formed by COOH (as donor) and OH (as acceptor), which makes vC=O shift to lower frequency in DMPA than in DMBA. (c) 2005 Elsevier B.V. All rights reserved.
机译：在本文中，两个基于二羟基的羧基2,2-羟甲基丁酸（以下简称DMBA）和2,2-羟甲基丙酸（以下简称DMPA）之间的FTIR带和H键差异是根据晶体结构以及氢键与FTIR的关系进行分析。 DMPA频段。另外，还通过分子模型计算了在COOH之间，在OH之间，在COOH和OH之间形成的H键的能量和长度。结果表明，DMPA中存在三种H键类型，而DMBA中只有两种。可以根据FTIR光谱中vOH和vCOOH的能带位置和相对强度，初步判断DMBA和DMPA中的COOH图案和H键类型。 COOH中的H原子比伯OH中的H键更强，而伯OH中的O原子比COOK中的H键更强。因此，两个COOH形成的H键比COOK中的弱。由COOH（作为供体）和OH（作为受体）形成的信号，使得vC = O在DMPA中的频率比在DMBA中的频率低。 （c）2005 Elsevier B.V.保留所有权利。

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