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

Ahmet Kunduracıoğlu

EN

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

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

Supporting Institution

Bursa Uludağ University, Pamukkale University,

Project Number

HZL-2014/5

Thanks

Pamukkale Ünv

References

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Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Ahmet Kunduracıoğlu ^*
Türkiye

Publication Date

December 31, 2020

Submission Date

October 17, 2020

Acceptance Date

January 5, 2021

Published in Issue

Year 2020 Volume: 5 Number: 1

IZ

https://izlik.org/JA33FM57XZ

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. https://izlik.org/JA33FM57XZ

AMA

1.Kunduracıoğlu A. Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis. Open J. Nano. 2020;5(1):17-22. https://izlik.org/JA33FM57XZ

Chicago

Kunduracıoğlu, Ahmet. 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. https://izlik.org/JA33FM57XZ.

EndNote

Kunduracıoğlu A (December 1, 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.

IEEE

[1]A. Kunduracıoğlu, “Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis”, Open J. Nano, vol. 5, no. 1, pp. 17–22, Dec. 2020, [Online]. Available: https://izlik.org/JA33FM57XZ

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 1, 2020): 17-22. https://izlik.org/JA33FM57XZ.

JAMA

1.Kunduracıoğlu A. Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis. Open J. Nano. 2020;5:17–22.

MLA

Kunduracıoğlu, Ahmet. “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, Dec. 2020, pp. 17-22, https://izlik.org/JA33FM57XZ.

Vancouver

1.Ahmet Kunduracıoğlu. Tautomeric Forms of 2–Amino–5–Bromobenzoic Acid: A DFT Study for Structural and Molecular Orbital Analysis. Open J. Nano [Internet]. 2020 Dec. 1;5(1):17-22. Available from: https://izlik.org/JA33FM57XZ

The Open Journal of Nano(OJN) deals with information related to (but not limited to) physical, chemical and biological phenomena and processes ranging from molecular to microscale structures.

All publications in The Open Journal of Nano are licensed under the Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) license.

Abstract

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

Abstract

Keywords

Supporting Institution

Project Number

Thanks

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

IZ

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