Theoretical (DFT) and experimental (Raman and FTIR) spectroscopic study on communic acids, main components of fossil resins
| Autor: | Mercedes Taravillo, Álvaro Lobato, O. R. Montoro, Valentín G. Baonza, J. Tortajada |
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| Rok vydání: | 2020 |
| Předmět: |
Infrared
Infrared spectroscopy 02 engineering and technology Spectrum Analysis Raman 010402 general chemistry 01 natural sciences Analytical Chemistry chemistry.chemical_compound symbols.namesake Computational chemistry Spectroscopy Fourier Transform Infrared Fourier transform infrared spectroscopy Instrumentation Density Functional Theory Spectroscopy Fossils Spectral bands 021001 nanoscience & nanotechnology Atomic and Molecular Physics and Optics 0104 chemical sciences Monomer chemistry Molecular vibration symbols Density functional theory Diterpenes 0210 nano-technology Raman spectroscopy |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 224:117405 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2019.117405 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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