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Year 2020, Volume 5 , Issue 1, Pages 17 - 22 2020-12-31

Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis

Ahmet KUNDURACIOĞLU [1]

Abstract

2–AMINO–5–BROMOBENZOIC ACID and its tautomeric forms have been investigated for structural properties and molecular orbitals. HOMO–LUMO surfaces and FT–IR, FT–RAMAN analysis were carried out in an integrated approach. The molecule was handled as a sum of three tautomeric forms one of which has four isomers. The molecule was examined as a whole and partially according to tautomeric forms and geometrical isomers. For quantum chemical calculations, DFT was used in the B3LYP level and 6.31G* basis set. Computations were carried out via SPARTAN 14 software.

Keywords

Benzoic acid derivatives, DFT, Spectral analysis, HOMO LUMO, tautomery

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Details

Primary Language en
Subjects Engineering, Chemical, Basic Sciences
Journal Section Research Article
Authors

Author: Ahmet KUNDURACIOĞLU (Primary Author)
Institution: Bursa Uludağ Üniversitesi Mustafakemalpaşa Meslek Yüksekokulu
Country: Turkey
Supporting Institution Bursa Uludağ University, Pamukkale University,
Project Number HZL-2014/5
Thanks Pamukkale Ünv
Dates

Publication Date : December 31, 2020

Cite

Bibtex @research article { ojn811838, journal = {Open Journal of Nano}, issn = {}, eissn = {2147-0081}, address = {Sakarya Üniversitesi Fatih Mah. Eşit Sok. No:7/A -11 54580 - Arifiye / SAKARYA}, publisher = {Mustafa CAN}, year = {2020}, volume = {5}, pages = {17 - 22}, doi = {}, title = {Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis}, key = {cite}, author = {Kunduracıoğlu, Ahmet} }
APA Kunduracıoğlu, A . (2020). Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis . Open Journal of Nano , 5 (1) , 17-22 . Retrieved from https://dergipark.org.tr/en/pub/ojn/issue/52691/811838
MLA Kunduracıoğlu, A . "Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis" . Open Journal of Nano 5 (2020 ): 17-22 <https://dergipark.org.tr/en/pub/ojn/issue/52691/811838>
Chicago Kunduracıoğlu, A . "Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis". Open Journal of Nano 5 (2020 ): 17-22
RIS TY - JOUR T1 - Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis AU - Ahmet Kunduracıoğlu Y1 - 2020 PY - 2020 N1 - DO - T2 - Open Journal of Nano JF - Journal JO - JOR SP - 17 EP - 22 VL - 5 IS - 1 SN - -2147-0081 M3 - UR - Y2 - 2021 ER -
EndNote %0 Open Journal of Nano Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis %A Ahmet Kunduracıoğlu %T Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis %D 2020 %J Open Journal of Nano %P -2147-0081 %V 5 %N 1 %R %U
ISNAD Kunduracıoğlu, Ahmet . "Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis". Open Journal of Nano 5 / 1 (December 2020): 17-22 .
AMA Kunduracıoğlu A . Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis. ojn. 2020; 5(1): 17-22.
Vancouver Kunduracıoğlu A . Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis. Open Journal of Nano. 2020; 5(1): 17-22.
IEEE A. Kunduracıoğlu , "Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis", Open Journal of Nano, vol. 5, no. 1, pp. 17-22, Dec. 2021
Authors of the Article
Ahmet KUNDURACIOĞLU [1]
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ISSN:2147-0081