Theoretical calculation on a compound formed by methyl alcohol and simmondsin
<p>Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H<sub>2</sub>O) is composed of H<sup>×</sup> protons from oil acids and OH<sup>-</sup> groups which separated from alcohol. Etheric o...
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| Format: | Article |
| Language: | English |
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izzet kara
2016-12-01
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| Series: | International Journal of Secondary Metabolite |
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| Online Access: | http://ijate.net/index.php/ijsm/article/view/95 |
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| author | İzzet KARA Asli ÖZTÜRK KİRAZ Halil CETİŞLİ Ramazan DONAT Nuri KOLSUZ |
| author_facet | İzzet KARA Asli ÖZTÜRK KİRAZ Halil CETİŞLİ Ramazan DONAT Nuri KOLSUZ |
| author_sort | İzzet KARA |
| collection | DOAJ |
| description | <p>Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H<sub>2</sub>O) is composed of H<sup>×</sup> protons from oil acids and OH<sup>-</sup> groups which separated from alcohol. Etheric oil is commonly used in food industry, perfume industry and medicine. From this perspective, we need to know physical properties of etheric oil as well as chemical properties. In this study, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the electronic properties (total energy, electronegativity, chemical hardness and softness), NBO analysis and thermodynamic parameters of a compound formed by methyl alcohol and simmondsin have been performed by using Gaussian 09W program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using density functional method (DFT/B3LYP) with the 6-31++G(d,p) basis set.</p> |
| format | Article |
| id | doaj-art-0135920c390c46f4b6891c1a3e4baac9 |
| institution | Kabale University |
| issn | 2148-6905 |
| language | English |
| publishDate | 2016-12-01 |
| publisher | izzet kara |
| record_format | Article |
| series | International Journal of Secondary Metabolite |
| spelling | doaj-art-0135920c390c46f4b6891c1a3e4baac92025-08-20T03:55:24Zengizzet karaInternational Journal of Secondary Metabolite2148-69052016-12-013178Theoretical calculation on a compound formed by methyl alcohol and simmondsinİzzet KARA0Asli ÖZTÜRK KİRAZ1Halil CETİŞLİ2Ramazan DONAT3Nuri KOLSUZ4Pamukkale University, Faculty of Education, Pamukkale University, 20070 Denizli, TurkeyDepartment of Physics, Faculty of Science and Arts, Pamukkale University, 20070 Denizli,Pamukkale University, Department of Chemistry, Faculty of Science and Arts, Pamukkale University, 20070 Denizli,Pamukkale University, Department of Chemistry, Faculty of Science and Arts, Pamukkale University, 20070 Denizli,2Department of Physics, Faculty of Science and Arts, Pamukkale University, 20070 Denizli, Turkey<p>Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H<sub>2</sub>O) is composed of H<sup>×</sup> protons from oil acids and OH<sup>-</sup> groups which separated from alcohol. Etheric oil is commonly used in food industry, perfume industry and medicine. From this perspective, we need to know physical properties of etheric oil as well as chemical properties. In this study, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the electronic properties (total energy, electronegativity, chemical hardness and softness), NBO analysis and thermodynamic parameters of a compound formed by methyl alcohol and simmondsin have been performed by using Gaussian 09W program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using density functional method (DFT/B3LYP) with the 6-31++G(d,p) basis set.</p>http://ijate.net/index.php/ijsm/article/view/95Simmondsin, DFT, HOMO, LUMO, NBO |
| spellingShingle | İzzet KARA Asli ÖZTÜRK KİRAZ Halil CETİŞLİ Ramazan DONAT Nuri KOLSUZ Theoretical calculation on a compound formed by methyl alcohol and simmondsin International Journal of Secondary Metabolite Simmondsin, DFT, HOMO, LUMO, NBO |
| title | Theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| title_full | Theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| title_fullStr | Theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| title_full_unstemmed | Theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| title_short | Theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| title_sort | theoretical calculation on a compound formed by methyl alcohol and simmondsin |
| topic | Simmondsin, DFT, HOMO, LUMO, NBO |
| url | http://ijate.net/index.php/ijsm/article/view/95 |
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