Research Article
PDF EndNote BibTex RIS Cite

Theoretical calculation on a compound formed by methyl alcohol and simmondsin

Year 2016, Volume 3, Issue 1, 39 - 48, 14.01.2016
https://doi.org/10.21448/ijsm.240701

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.

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–

Theoretical calculation on a compound formed by methyl alcohol and simmondsin

Year 2016, Volume 3, Issue 1, 39 - 48, 14.01.2016
https://doi.org/10.21448/ijsm.240701

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.

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–

Details

Primary Language English
Subjects Biology
Other ID JA37PN67AK
Journal Section Articles
Authors

İzzet KARA This is me


Asli ÖZTÜRK KİRAZ This is me


Halil CETİŞLİ This is me


Ramazan DONAT This is me


Nuri KOLSUZ This is me
?

Publication Date January 14, 2016
Published in Issue Year 2016, Volume 3, Issue 1

Cite

APA Kara, İ. , Kiraz, A. Ö. , Cetişli, H. , Donat, R. & Kolsuz, N. (2016). Theoretical calculation on a compound formed by methyl alcohol and simmondsin . International Journal of Secondary Metabolite , 3 (1) , 39-48 . DOI: 10.21448/ijsm.240701

International Journal of Secondary Metabolite (IJSM)

ISSN-e: 2148-6905