理论(DFT)和实验(拉曼和傅里叶变换红外)光谱研究通讯酸,化石树脂的主要成分。

Theoretical (DFT) and experimental (Raman and FTIR) spectroscopic study on communic acids, main components of fossil resins.

机构信息

MALTA-Consolider Team, Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Avda, Complutense s/n, 28040, Spain.

MALTA-Consolider Team, Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Avda, Complutense s/n, 28040, Spain.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jan 5;224:117405. doi: 10.1016/j.saa.2019.117405. Epub 2019 Jul 19.

Abstract

The objective of this work is to establish a spectral assignment of several communic acids. The most significant vibrational modes of three stereoisomers of communic acids [trans-, cis-, and iso- (or mirceo-)] are presented. They are showed throughout experimental Raman and IR spectra, and on the basis on calculations with Density Functional Theory (DFT) and the assignment of the spectral bands of different resins found in the literature. These three communic acids studied are the most important isomers present in the scaffold of the fossil resins Class I, as monomers or co-polymerized according to several authors. These kinds of terpenes are used as starting material, for example, for the synthesis of the fungicide and compounds bioactives. In a novel way, it is reported jointly the assignment of the experimental Infrared and Raman modes together with theoretical modes, since normally the authors tend to focus on one or another spectroscopic technique only. These results can be used as a reference for distinguishing amber from less matured resins as copal, determining the local origin of archaeological fossilized resins. Moreover, they will serve as help to differentiate between real and imitation ambers.

摘要

这项工作的目的是确定几种通讯酸的光谱分配。本文介绍了三种(反式、顺式和异(或微反)式)立体异构体通讯酸的几个重要振动模式。它们通过实验拉曼和红外光谱以及基于密度泛函理论(DFT)的计算和文献中不同树脂的光谱带的分配来展示。这三种通讯酸是 I 类化石树脂支架中存在的最重要的异构体,作为单体或根据几位作者的共聚合存在。这些萜烯类化合物可用作起始材料,例如,用于合成杀菌剂和生物活性化合物。本文以新颖的方式共同报告了实验红外和拉曼模式与理论模式的分配,因为通常作者倾向于仅关注一种或另一种光谱技术。这些结果可作为区分琥珀与较不成熟的树脂(如柯巴脂)的参考,确定考古化石树脂的本地来源。此外,它们还将有助于区分真假琥珀。

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