Year 2016, Volume 3 , Issue 1, Pages 39 - 48 2016-01-14

Theoretical calculation on a compound formed by methyl alcohol and simmondsin

İzzet KARA [1] , Asli ÖZTÜRK KİRAZ [2] , Halil CETİŞLİ [3] , Ramazan DONAT [4] , Nuri KOLSUZ [5]


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.
Simmondsin, DFT, HOMO, LUMO, NBO
  • 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–
Subjects Biology
Other ID JA37PN67AK
Journal Section Articles
Authors

Author: İzzet KARA

Author: Asli ÖZTÜRK KİRAZ

Author: Halil CETİŞLİ

Author: Ramazan DONAT

Author: Nuri KOLSUZ
Institution: ?

Dates

Publication Date : January 14, 2016

Bibtex @research article { ijsm240701, journal = {International Journal of Secondary Metabolite}, issn = {}, eissn = {2148-6905}, address = {Prof. Dr. İzzet KARA}, publisher = {İzzet KARA}, year = {2016}, volume = {3}, pages = {39 - 48}, doi = {10.21448/ijsm.240701}, title = {Theoretical calculation on a compound formed by methyl alcohol and simmondsin}, key = {cite}, author = {KARA, İzzet and KİRAZ, Asli ÖZTÜRK and CETİŞLİ, Halil and DONAT, Ramazan and KOLSUZ, Nuri} }
APA KARA, İ , KİRAZ, A , CETİŞLİ, 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
MLA KARA, İ , KİRAZ, A , CETİŞLİ, H , DONAT, R , KOLSUZ, N . "Theoretical calculation on a compound formed by methyl alcohol and simmondsin". International Journal of Secondary Metabolite 3 (2016 ): 39-48 <https://dergipark.org.tr/en/pub/ijsm/issue/22523/240701>
Chicago KARA, İ , KİRAZ, A , CETİŞLİ, H , DONAT, R , KOLSUZ, N . "Theoretical calculation on a compound formed by methyl alcohol and simmondsin". International Journal of Secondary Metabolite 3 (2016 ): 39-48
RIS TY - JOUR T1 - Theoretical calculation on a compound formed by methyl alcohol and simmondsin AU - İzzet KARA , Asli ÖZTÜRK KİRAZ , Halil CETİŞLİ , Ramazan DONAT , Nuri KOLSUZ Y1 - 2016 PY - 2016 N1 - doi: 10.21448/ijsm.240701 DO - 10.21448/ijsm.240701 T2 - International Journal of Secondary Metabolite JF - Journal JO - JOR SP - 39 EP - 48 VL - 3 IS - 1 SN - -2148-6905 M3 - doi: 10.21448/ijsm.240701 UR - https://doi.org/10.21448/ijsm.240701 Y2 - 2015 ER -
EndNote %0 International Journal of Secondary Metabolite Theoretical calculation on a compound formed by methyl alcohol and simmondsin %A İzzet KARA , Asli ÖZTÜRK KİRAZ , Halil CETİŞLİ , Ramazan DONAT , Nuri KOLSUZ %T Theoretical calculation on a compound formed by methyl alcohol and simmondsin %D 2016 %J International Journal of Secondary Metabolite %P -2148-6905 %V 3 %N 1 %R doi: 10.21448/ijsm.240701 %U 10.21448/ijsm.240701
ISNAD KARA, İzzet , KİRAZ, Asli ÖZTÜRK , CETİŞLİ, Halil , DONAT, Ramazan , KOLSUZ, Nuri . "Theoretical calculation on a compound formed by methyl alcohol and simmondsin". International Journal of Secondary Metabolite 3 / 1 (January 2016): 39-48 . https://doi.org/10.21448/ijsm.240701
AMA KARA İ , KİRAZ A , CETİŞLİ H , DONAT R , KOLSUZ N . Theoretical calculation on a compound formed by methyl alcohol and simmondsin. Int. J. Sec. Metabolite. 2016; 3(1): 39-48.
Vancouver KARA İ , KİRAZ A , CETİŞLİ H , DONAT R , KOLSUZ N . Theoretical calculation on a compound formed by methyl alcohol and simmondsin. International Journal of Secondary Metabolite. 2016; 3(1): 48-39.