Geometry and electronic properties of Vitamin C.
Geometry and electronic properties of Vitamin C.
Ascorbic acid (also known as Vitamin C) is a water soluble vitamin that is needed for the growth and repair of tissues in the body. Vitamin C protects against scurvy, heart disease, cancer, the common cold, and high blood pressure. Therefore, it is used as an antioxidant and dietary supplement. Vitamin C is naturally present in some fruits and vegetables and in some juices. In this study, the chemistry of vitamin C was explored. Geometry of ascorbic acid (AA) was optimized at DFT B3LYP/6-31+G(d,p). Geometrical parameters are tabulated and compared with experimental values. Natural atomic charges were also calculated. Unpaired electron radical anion of the ascorbate was confirmed by computation of the electron spin density at the same level. HOMO and LUMO molecular orbitals were calculated. Fukui functions were calculated and used to explore the reactivity of AA. Infra red and UV-VIS spectra of AA were measured and confirmed with the simulated spectra at B3LYP/6-31+G(d,p).
Keywords:
Ascorbic acid, DFT, Fukui functions, HOMO,
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- Paulling L. 1970 Evolution and theneed for as ascorbic acid Proc.nat acad sciusa,7:1643.
- Frikke-Schmidt, Henriette; Tveden-Nyborg, Pernille; Lykkesfeldt, Jens, “L-dehydroascorbic acid can substitute l-ascorbic acid as dietary vitamin C source in guinea pigs”, Redox biology, 2016, Volume 7, 8-13.
- Bolu, SA; Olaregun, BO; Olatunde, OA, “Response of Adult Cockerels to Different Sources of Ascorbic acid (Vitamin C)”, Journal of Agricultural Research and Development, 2010, Volume 6, Issue 1, 13-22.
- Fredriksen, J; Løken, E.B; Borgejordet, Å; Gjerdevik, K. Nordbotten, A., “Unexpected sources of vitamin C”Food Chemistry, 2009, Volume 113, Issue 3, 832-834.
- REN, T; KOSHIO, S; TESHIMA, S; ISHIKAWA, M; PANGANIBAN, A; UYAN, O; ALAM, M.S, “Effectiveness of l‐ascorbyl‐2‐monophosphate Na/Ca as a vitaminCsource for yellowtail Seriola, ”Aquaculture Nutrition, 10/2008, Volume 14, Issue 5, 416 – 422.
- Love, S L; Pavek, J J, “Positioning the Potato as a Primary Food Source of Vitamin C”American Journal of Potato Research, 08/2008, Volume 85, Issue 4, 277 – 285.
- Gerrior S.A.,Zizza C.,1994 Nutrient content of the U.S.Food supply,1909-1990.Home economics research report NO.52 U.S.Department of agriculture,Washington,D.C.
- Chambial, Shailja; Dwivedi, Shailendra; Shukla, Kamla Kant; Placheril J. John, Praveen Sharma, “Vitamin C in Disease Prevention and Cure: An Overview”, Indian Journal of Clinical Biochemistry, 2013, Volume 28, Issue 4, 314 - 328
- Seon Hwa Lee; Tomoyuki Oe; Ian A. Blair, “Vitamin C-Induced Decomposition of Lipid Hydroperoxides to Endogenous Genotoxins” Science, 2001, Volume 292, Issue 5524, 2083 – 2086.
- Berry, Daniel C; Noy, Noa, “Signaling by vitamin A and retinol-binding protein in regulation of insulin responses and lipid” Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids, 2012, Volume 1821, Issue 1, 168 – 176.
- Niki, Etsuo, “Lipid peroxidation: Physiological levels and dual biological effects”, Free Radical Biology and Medicine, 2009, Volume 47, Issue 5, 469 – 484.
- Traber, Maret G; Stevens, Jan F, “Vitamins C and E: Beneficial effects from a mechanistic perspective”, Free Radical Biology and Medicine, 2011, Volume 51, Issue 5, 1000 – 1013.
- MCevoy G.K.,1993,drugs information the American hospital formulary service, American society of health-system pharmacists,INC.,MD
- Frisch M.J., et al., Gaussian 09, revision A.02, Gaussian, Inc., Wallingford CT, 2009.
- Delley B., J. Chem. Phys. 92, 508 (1990).
- Delley B., J. Chem. Phys. 113, 7756 (2000).
- Accelrys Software Inc., Material Studio Modeling Environment, Release v7.0, San Diego: Accelrys Software Inc., 2013.
- Hvoslef J., Acta Cryst. B24 (23) (1968) 1431.
- Fukui K., T. Yonezawa, H. Shingu, J. Chem. Phys. 20 (1952) 722–725.
- Xiao-Hong, L. Z. Xian-Zhou, Comput. Theor. Chem. 963 (2011) 34–39.
- Chattaraj P.M., B. Maiti, U. Sarkar, Am. Chem. Soc. 107 (25) (2003). 4973-1975.
- Buettner Garry R., Beth Anne Jurkiewicz Free Radical Biology and Medicine Volume 14, Issue 1, January 1993, Pages 49–55.
- Markarian S. A. , H. R. Sargsyan, J. Appl. Spect. 78(1) 2011, 6-10
- ISSN: 2587-1722
- Başlangıç: 2017
- Yayıncı: Koray SAYIN
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