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Theoretical calculation on a compound formed by methyl alcohol and simmondsin

Yıl 2016, Cilt 3, Sayı 1, 39 - 48, 14.01.2016
https://doi.org/10.21448/ijsm.240701

Öz

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.

Kaynakça

  • 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

Yıl 2016, Cilt 3, Sayı 1, 39 - 48, 14.01.2016
https://doi.org/10.21448/ijsm.240701

Öz

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.

Kaynakça

  • 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–

Ayrıntılar

Birincil Dil İngilizce
Konular Biyoloji
Diğer ID JA37PN67AK
Bölüm Makaleler
Yazarlar

İzzet KARA Bu kişi benim


Asli ÖZTÜRK KİRAZ Bu kişi benim


Halil CETİŞLİ Bu kişi benim


Ramazan DONAT Bu kişi benim


Nuri KOLSUZ Bu kişi benim
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Yayımlanma Tarihi 14 Ocak 2016
Yayınlandığı Sayı Yıl 2016, Cilt 3, Sayı 1

Kaynak Göster

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