دورية أكاديمية
DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID
| العنوان: | DFT CALCULATION AND RAMAN SPECTROSCOPY STUDIES OF α-LINOLENIC ACID |
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| المؤلفون: | Heng Peng, Hua-Yi Hou, Xiang-Bai Chen |
| المصدر: | Química Nova, Vol 44, Iss 8, Pp 929-935 (2021) |
| بيانات النشر: | Sociedade Brasileira de Química, 2021. |
| سنة النشر: | 2021 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | α-Linolenic acid, DFT calculation, Raman spectroscopy, atomic charge distribution, frontier molecular orbital, Chemistry, QD1-999 |
| الوصف: | Density functional theory (DFT) calculation and Raman scattering experiment have been applied to investigate an important essential fatty acid, α-linolenic acid (ALA). The DFT calculation was performed with geometry optimization and harmonic vibration using B3LYP functions with polarized 6-311+G(d,p) basis. The DFT calculated vibrational modes of ALA molecule are in excellent agreement with the Raman experimental results. A complete vibrational modes assignment is provided on the basis of potential energy distribution calculation. In addition, the DFT calculation and Raman experiment indicate that the relative intensity ratio of two characteristic modes at 1660 cm-1 and 1440 cm-1 is correlated with the number of C=C double bond in the acid chain, which may provide a simple and convenient method to differentiate ALA with other types of unsaturated fatty acids. Furthermore, the Mulliken atomic charge distribution and frontier molecular orbitals of ALA molecule were calculated. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English Spanish; Castilian Portuguese |
| تدمد: | 1678-7064 0100-4042 |
| العلاقة: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000800929&tlng=enTest; https://doaj.org/toc/1678-7064Test |
| DOI: | 10.21577/0100-4042.20170749 |
| الوصول الحر: | https://doaj.org/article/852238c5afbf4ef086f4507c439726f4Test |
| رقم الانضمام: | edsdoj.852238c5afbf4ef086f4507c439726f4 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 16787064 01004042 |
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| DOI: | 10.21577/0100-4042.20170749 |