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Journals / Journal of Physical Chemistry and Functional Materials / 2019 / Volume: 2 Issue: 2

A Theoretical Study on Anthracene Molecule

İbrahim Isah Nasidi(FIRAT UNIVERSITY)0000-0002-3983-4884
Pages
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Publication Date
2019-12-16
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

IR, NMR and UV were also investigated during the research.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Computational quantum theory methods especially Hartree-Fock (HF) and Density functional theory (DFT) plays an important role in physical chemistry and theoretical physics.
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Key Findings & Data:LanL2MB at DFT method was selected for the molecule.
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Conclusion & Impact:IR, NMR and UV were also investigated during the research.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Anthracene · Band gap energy · DFT

Abstract

Computational quantum theory methods especially Hartree-Fock (HF) and Density functional theory (DFT) plays an important role in physical chemistry and theoretical physics. Anthracene is an antihistamine and has medicinal value, that is why it is important to understanding its stability, reactivity and structure analysis. In this study, we optimize the energy band gaps using different basis sets for both DFT and HF methods. LanL2MB at DFT method was selected for the molecule. IR, NMR and UV were also investigated during the research.

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Cite This Article

Nasidi, İ. I. (2019). A Theoretical Study on Anthracene Molecule. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 2. https://ajindex.com/articles/1511528

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References (21)

  1. Haynes, p. 3.28
  2. Haynes, p. 5.157
  3. Jump up to:a b c d e f Seidell, Atherton; Linke, William F. (1919). Solubilities of Inorganic and Organic Compounds (2nd ed.). New York: D. Van Nostrand Company. p. 81.
  4. Haynes, p. 6.116
  5. Jump up to:a b c Anthracene in Linstrom, Peter J.; Mallard, William G. (eds.); NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg (MD), http://webbook.nist.gov(retrieved 2014-06-22)
  6. Haynes, p. 3.579
  7. Jump up to:a b "Properties of Anthracene". www.infotherm.com. Wiley Information Services GmbH. Archived from the original on 2014-11-01. Retrieved 2014-06-22.
  8. Jump up to:a b c d Douglas, Bodie E.; Ho, Shih-Ming (2007). Structure and Chemistry of Crystalline Solids. New York: Springer Science+Business Media, Inc. p. 289. ISBN 978-0-387-26147-8.
  9. Haynes, p. 5.41
  10. Jump up to:a b c d e Sigma-Aldrich Co., Anthracene. Retrieved on 2014-06-22.
  11. "MSDS of Anthracene". www.fishersci.ca. Fisher Scientific. Retrieved 2014-06-22.
  12. Lindsey, Jonathan; et al. "Anthracene". PhotochemCAD. Retrieved 20 February 2014.
  13. Rickborn, Bruce (1998). "The Retro-Diels-Alder Reaction Part I. C−C Dienophiles". Organic Reactions. pp. 1–393. doi:10.1002/0471264180.or052.01. ISBN 978-0471264187.
  14. Bouas-Laurent, Henri; Desvergne, Jean-Pierre; Castellan, Alain; Lapouyade, Rene (2000). "Photodimerization of anthracenes in fluid solution: Structural aspects". Chemical Society Reviews. 29: 43–55. doi:10.1039/a801821i.
  15. Charleton, Kimberly D. M.; Prokopchuk, Ernest M. (2011). "Coordination Complexes as Catalysts: The Oxidation of Anthracene by Hydrogen Peroxide in the Presence of VO(acac)2". Journal of Chemical Education. 88 (8): 1155–1157. Bibcode:2011JChEd.88.1155C. doi:10.1021/ed100843a.
  16. Škalamera, Đani; Veljković, Jelena; Ptiček, Lucija; Sambol, Matija; Mlinarić-Majerski, Kata; Basarić, Nikola (2017). "Synthesis of asymmetrically disubstituted anthracenes". Tetrahedron. 73(40): 5892–5899. doi:10.1016/j.tet.2017.08.038.
  17. Jump up to:a b Collin, Gerd; Höke, Hartmut and Talbiersky, Jörg (2006) "Anthracene" in Ullmann's Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim. doi:10.1002/14356007.a02_343.pub2
  18. Zeitler, Alex (2012-06-27) Conformal Coating 101: General Overview, Process Development, and Control Methods. BTW, Inc.
  19. Hydroxyanthracene. NIST datapage
  20. Hydroxyanthracene. NIST datapage
  21. Charleton, Kimberly D. M.; Prokopchuk, Ernest M. (2011). "Coordination Complexes as Catalysts: The Oxidation of Anthracene by Hydrogen Peroxide in the Presence of VO(acac)2". Journal of Chemical Education. 88 (8): 1155–1157. Bibcode:2011JChEd.88.1155C. doi:10.1021/ed100843a.