Research Article
Year 2016,
Volume: 3 Issue: 1, 39 - 48, 14.01.2016
Abstract
Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H2O) is composed of H× protons from oil acids and OH- 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.
Keywords
References
- A. Khoddami, M.A. Wilkes and T.H. Roberts, Molecules 18 (2) (2013) 2328– 2375
- R. Amorati, L. Valgimigli, Org. Biomol. Chem. 10 (21) (2012) 4147–4158.
- R.J. Robbins, J. Agr. Food Chem. 51 (2003) 2866–2887.
- Carl A. Elliger, A. C. Waiss, R. E. Lundin, Structure and stereochemistry of simmondsin, J. Org. Chem., 1974, 39 (19), pp 2930–2931.
- C N Boozer and A J Herron, Simmondsin for weight loss in rats, International Journal of Obesity (2006) 30, 1143–1148.
- Patrick Cappillino, Robert Kleiman, Claudia Botti, Composition of Chilean jojoba seeds, Industrial Crops and Products 17 (2003) 177/182
- K. Fukui, Science 218 (1982) 747–754.
- R. Pearson, J. Org. Chem. 54 (1989) 1423–1430.
- Information Resources Management Association. “Nanotechnology: Concepts, Methodologies, Tools, and Applications (3 Volumes)”. IGI Global, 2014. 1–1718. Web. Oct. 2014. doi:10.4018/978-1-4666-5125-8.
- R. Kurtaran, S. Odabasoglu, A. Azizoglu, H. Kara, O. Atakol, Polyhedron 26 (17) (2007) –5074.
- P. Politzer, J.S. Murray, Theor. Chem. Acc. 1087 (2002) 134–142.
- I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
- M. Snehalatha, C. Ravikumar, I. Hubert Joe, N. Sekar, V.S. Jayajumar, Spectrochim. Acta A 72 (2009) 654–662.
- M. Szafran, A. Komasa, E.B. Adamska, J. Mol. Struct. (Theochem) 827 (2007) 101–107.
- D.W. Schwenke, D.G. Truhlar, J. Chem. Phys. 82 (1985) 2418–2426.
- N. Dege, N. Senyuz, H. Bati, N. Gunay, D. Avci, O. Tamer, Y. Atalay, Spectrochim Acta Part A 120 (2014) 323–331 329.
- J.W. Ochterski, Thermocemistry in Gaussian, Gaussian Inc. (2000)
- I. Kara, Y. Kara, A. Öztürk Kiraz, R. Mammadov, Spectrochim. Acta A, 149 (2015) 592–
Year 2016,
Volume: 3 Issue: 1, 39 - 48, 14.01.2016
Abstract
Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H2O) is composed of H× protons from oil acids and OH- 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.
Keywords
References
- A. Khoddami, M.A. Wilkes and T.H. Roberts, Molecules 18 (2) (2013) 2328– 2375
- R. Amorati, L. Valgimigli, Org. Biomol. Chem. 10 (21) (2012) 4147–4158.
- R.J. Robbins, J. Agr. Food Chem. 51 (2003) 2866–2887.
- Carl A. Elliger, A. C. Waiss, R. E. Lundin, Structure and stereochemistry of simmondsin, J. Org. Chem., 1974, 39 (19), pp 2930–2931.
- C N Boozer and A J Herron, Simmondsin for weight loss in rats, International Journal of Obesity (2006) 30, 1143–1148.
- Patrick Cappillino, Robert Kleiman, Claudia Botti, Composition of Chilean jojoba seeds, Industrial Crops and Products 17 (2003) 177/182
- K. Fukui, Science 218 (1982) 747–754.
- R. Pearson, J. Org. Chem. 54 (1989) 1423–1430.
- Information Resources Management Association. “Nanotechnology: Concepts, Methodologies, Tools, and Applications (3 Volumes)”. IGI Global, 2014. 1–1718. Web. Oct. 2014. doi:10.4018/978-1-4666-5125-8.
- R. Kurtaran, S. Odabasoglu, A. Azizoglu, H. Kara, O. Atakol, Polyhedron 26 (17) (2007) –5074.
- P. Politzer, J.S. Murray, Theor. Chem. Acc. 1087 (2002) 134–142.
- I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
- M. Snehalatha, C. Ravikumar, I. Hubert Joe, N. Sekar, V.S. Jayajumar, Spectrochim. Acta A 72 (2009) 654–662.
- M. Szafran, A. Komasa, E.B. Adamska, J. Mol. Struct. (Theochem) 827 (2007) 101–107.
- D.W. Schwenke, D.G. Truhlar, J. Chem. Phys. 82 (1985) 2418–2426.
- N. Dege, N. Senyuz, H. Bati, N. Gunay, D. Avci, O. Tamer, Y. Atalay, Spectrochim Acta Part A 120 (2014) 323–331 329.
- J.W. Ochterski, Thermocemistry in Gaussian, Gaussian Inc. (2000)
- I. Kara, Y. Kara, A. Öztürk Kiraz, R. Mammadov, Spectrochim. Acta A, 149 (2015) 592–
There are 18 citations in total.
Details
| Primary Language | English |
|---|---|
| Subjects | Structural Biology |
| Other ID | JA37PN67AK |
| Journal Section | Articles |
| Authors | |
| Publication Date | January 14, 2016 |
| Submission Date | November 22, 2015 |
| Published in Issue | Year 2016 Volume: 3 Issue: 1 |
Cited By
International Journal of Secondary Metabolite
e-ISSN: 2148-6905