Effects of chemical structures of omega-6 fatty acids on the molecular parameters and quantum chemical descriptors
| Autor: | M. H. Güven, Tuğba Gocen, Sevgi Bayari |
|---|---|
| Přispěvatelé: | Zonguldak Bülent Ecevit Üniversitesi |
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
chemistry.chemical_classification Degree of unsaturation Double bond 010405 organic chemistry Organic Chemistry Fatty acid Molecular properties 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry 03 medical and health sciences Conformational analysis 030104 developmental biology chemistry Computational chemistry Molecular vibration Phase (matter) Potential energy surface Omega-6 fatty acids Conformational isomerism PUFA Spectroscopy Polyunsaturated fatty acid |
| Zdroj: | Journal of Molecular Structure. 1174:142-150 |
| ISSN: | 0022-2860 |
| Popis: | Omega-6 fatty acids are essential polyunsaturated fatty acids (PUFAs) and found in refined vegetable oils, nuts and seed that play a very important role in heart and brain function, along with normal growth and development. These acids have at least two double bonds and 18 carbon atoms (18:2) that the number of double bonds present refers to the degree of unsaturation of a fatty acid. A first phase of calculations was performed using PM3 semi-empirical method to characterize to potential energy surface of omega-6 fatty acids: Linoleic (18:2), ?-linolenic (18:3), Eicosadienoic (20:2), Dihomo-?-linolenic (20:3), Arachidonic (20:4), Docosadienoic (22:2), Adrenic (22:4), Docosapentaenoic (22:5), Tetracosatetraenoic (24:4) and Tetracosapentaenoic (24:5). Afterwards, the lowest energy conformer of each acid was selected for the geometric optimization step and PM3 geometries were fully optimized using the DFT method at the B3LYP/6–311++G (d,p). The optimized structural parameters were used in the vibrational frequency calculations at the DFT level to characterize all stationary points as minima. The effect of a fatty acid structure on its molecular properties were analysed. © 2018 Elsevier B.V. |
| Databáze: | OpenAIRE |
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