Theoretical Analysis of 1,4-Dioxane by Hartree-Fock and Density Functional Theory
DOI:
https://doi.org/10.5281/zenodo.14582428Keywords:
1,4-Dioxane, Ultraviolet, NMR, Spectroscopy, Hartree-Fock, DFTAbstract
1,4 dioxane is a very important organic solvent in both laboratory and industry at large due to its dissolving effect it has on many organic solvents. It also serves as a stabilizer in chlorinated solvents especially when organic synthesis is taking place. In this work, the dioxane compound is thoroughly analyze using computational calculations. The properties determined are spectroscopic properties which include nuclear magnetic resonance, ultraviolet spectroscopy and infrared spectroscopy. The energy between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is also analyzed.
References
Hubbard, John R.; Martin, Peter R. (2001). Substance Abuse in the Mentally and Physically Disabled. CRC Press. p. 26. ISBN 9780824744977.
"Showing Diphenhydramine (DB01075)". DrugBank. Archived from the original on 31 August 2009. Retrieved 5 September 2009.
Paton DM, Webster DR (1985). "Clinical pharmacokinetics of H1-receptor antagonists (the antihistamines)". Clinical Pharmacokinetics. 10 (6): 477–97. doi:10.2165/00003088-19851006000002. PMID 2866055.
AHFS Drug Information. Published by authority of the Board of Directors of the American Society of Hospital Pharmacists. 1990.
Simons KJ, Watson WT, Martin TJ, Chen XY, Simons FE (July 1990). "Diphenhydramine: pharmacokinetics and pharmacodynamics in elderly adults, young adults, and children". Journal of Clinical Pharmacology. 30 (7): 665–71. doi:10.1002/j.1552-4604.1990.tb01871.x. PMID 2391399.
Garnett WR (February 1986). "Diphenhydramine". American Pharmacy. NS26 (2): 35–40. PMID 3962845.
"Diphenhydramine Hydrochloride". Drugs.com. American Society of Health-System Pharmacists. 6 September 2016. Archived from the original on 15 September 2016. Retrieved 28 September 2016.
Schroeck JL, Ford J, Conway EL, Kurtzhalts KE, Gee ME, Vollmer KA, Mergenhagen KA (November 2016). "Review of Safety and Efficacy of Sleep Medicines in Older Adults". Clinical Therapeutics. 38 (11): 2340–2372. doi:10.1016/j.clinthera.2016.09.010. PMID 27751669.
"Diphenhydramine Pregnancy and Breastfeeding Warnings". Drugs.com. Archived from the original on 2 October 2016. Retrieved 28 September 2016.
Nasidi, I. I.; Kaygili, O.; Majid, A.; Bulut, N.; Alkhedher, M.; ElDin, S. M. Halogen Doping to Control the Band Gap of Ascorbic Acid: A Theoretical Study. ACS Omega 2022, 7 (48), 44390– 44397. https://doi.org/10.1021/acsomega.2c06075.
Nasidi, I.I., et al., Structure Determination of Serotonin Using Quantum Approximations. journal of Physical Chemistry and Functional Materials, 2021, 3(2): p. 41-47.
Nasidi, I.I., Kebiroglu, H., A Theoretical Study on Diphenehydramine Molecule. journal of Physical Chemistry and Functional Materials, 2019, 3(2): p. 48-53
Nasidi, I.I., et al., Spectroscopic Properties Determination Flavanol by Quantum Analysis. journal of Physical Chemistry and Functional Materials, 2021, 3(2): p. 36-40.
Nasidi, I.I., et al., A Theoretical Study on Anthracene Molecule. journal of Physical Chemistry and Functional Materials, 2019, 3(2): p. 43-47.
Ayd, Frank J. (2000). Lexicon of Psychiatry, Neurology, and the Neurosciences. Lippincott Williams & Wilkins. p. 332. ISBN 978-0-7817-2468-5. Archived from the original on 8 September 2017.
Dörwald, Florencio Zaragoza (2013). Lead Optimization for Medicinal Chemists: Pharmacokinetic Properties of Functional Groups and Organic Compounds. John Wiley & Sons. p. 225. ISBN 978-3-527-64565-7. Archived from the original on 2 October 2016.
"Benadryl". Ohio History Central. Archived from the original on 17 October 2016. Retrieved 28 September 2016.
"Diphenhydramine". International Drug Price Indicator Guide. Retrieved 28 September 2016.
Frisch, M.J., et al. (2009) Gaussian 09, Revision A.02. Gaussian, Inc., Wallingford.
Hamilton, Richart (2015). Tarascon Pocket Pharmacopoeia 2015 Deluxe Lab-Coat Edition. Jones & Bartlett Learning. p. 240. ISBN 978-1-284-05756-0.
"The Top 300 of 2019". clincalc.com. Retrieved 22 December 2018.
"Diphenhydramine Hydrochloride Monograph". Drugs.com. The American Society of Health-System Pharmacists. Archived from the original on 15 June 2011.
Brown HE, Stoklosa J, Freudenreich O (December 2012). "How to stabilize an acutely psychotic patient" (PDF). Current Psychiatary. 11 (12): 10–16. Archived from the original (PDF) on 14 May 2013.
Smith DW, Peterson MR, DeBerard SC (August 1999). "Local anesthesia. Topical application, local infiltration, and field block". Postgraduate Medicine. 106 (2): 57–60, 64–6. doi:10.3810/pgm.1999.08.650. PMID 10456039.
American Society of Health-System Pharmacists. "Diphenhydramine Hydrochloride". Drugs.com Archived from the original on 15 September 2016. Retrieved 2 August 2016.
Banerji A, Long AA, Camargo CA (2007). "Diphenhydramine versus nonsedating antihistamines for acute allergic reactions: a literature review". Allergy and Asthma Proceedings. 28 (4): 418–26. doi:10.2500/aap.2007.28.3015. PMID 17883909.
Young WF (2011). "Chapter 11: Shock". In Humphries RL, Stone CK (eds.). CURRENT Diagnosis and Treatment Emergency Medicine, LANGE CURRENT Series (Seventh ed.). McGraw–Hill Professional. ISBN 978-0-07-170107-5.
Sheikh A, ten Broek VM, Brown SG, Simons FE (January 2007). "H1-antihistamines for the treatment of anaphylaxis with and without shock". The Cochrane Database of Systematic Reviews (1): CD006160. doi:10.1002/14651858.CD006160.pub2. PMC 6517288. PMID 17253584.
Medline Plus Encyclopaedia Diphenhydramine Topical
Aminoff MJ (2012). "Chapter 28. Pharmacologic Management of Parkinsonism & Other Movement Disorders". In Katzung B, Masters S, Trevor A (eds.). Basic & Clinical Pharmacology (12th ed.). The McGraw-Hill Companies, Inc. pp. 483–500. ISBN 978- 0-07-176401-8.
Monson K, Schoenstadt A (8 September 2013). "Benadryl Addiction". eMedTV. Archived from the original on 4 January 2014.
Dinndorf PA, McCabe MA, Friedrich S (August 1998). "Risk of abuse of diphenhydramine in children and adolescents with chronic illnesses". The Journal of Pediatrics. 133 (2): 293–5. doi:10.1016/S0022-3476(98)70240-9. PMID 9709726.
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