Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄

Mehmet Hanifi Kebiroglu; Mücahit Yılmaz

doi:10.54565/jphcfum.1669528

Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄

Abstract

In this study, the electronic properties of 2-(Tetrahydro-2H-pyran-4-ylmethoxy)-4-pyrimidinecarboxylic acid (THPMPCA, C₁₁H₁₄N₂O₄) were investigated using density functional theory (DFT) calculations with the LanL2MB basis set (0.625 eV). Spectroscopic methods including Ultraviolet-visible (UV-vis), Fourier Transform Infrared (FTIR), and Nuclear Magnetic Resonance (NMR) were employed to characterize the structural and electronic properties of THPMPCA. Detailed electronic structure analyses such as density of states (DOS), highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) calculations were performed to elucidate the electronic transitions and stability of the molecule. The results revealed significant improvements in electronic properties, suggesting enhanced applicability of THPMPCA in electronic and medical fields. This comprehensive investigation provides insight into optimizing THPMPCA for future technological and pharmaceutical applications.

Keywords

References

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Details

Primary Language

English

Subjects

Atomic, Molecular and Optical Physics (Other)

Journal Section

Research Article

Authors

Mehmet Hanifi Kebiroglu ^*
0000-0002-6764-3364
Türkiye

Mücahit Yılmaz
0000-0003-0048-2233
Türkiye

Publication Date

December 23, 2025

Submission Date

April 3, 2025

Acceptance Date

November 23, 2025

Published in Issue

Year 2025 Volume: 8 Number: 2

DOI

https://doi.org/10.54565/jphcfum.1669528

IZ

https://izlik.org/JA37WN29HG

Cite

RIS / Bibtex

APA

Kebiroglu, M. H., & Yılmaz, M. (2025). Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄. Journal of Physical Chemistry and Functional Materials, 8(2), 150-157. https://doi.org/10.54565/jphcfum.1669528

AMA

1.Kebiroglu MH, Yılmaz M. Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄. Journal of Physical Chemistry and Functional Materials. 2025;8(2):150-157. doi:10.54565/jphcfum.1669528

Chicago

Kebiroglu, Mehmet Hanifi, and Mücahit Yılmaz. 2025. “Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄”. Journal of Physical Chemistry and Functional Materials 8 (2): 150-57. https://doi.org/10.54565/jphcfum.1669528.

EndNote

Kebiroglu MH, Yılmaz M (December 1, 2025) Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄. Journal of Physical Chemistry and Functional Materials 8 2 150–157.

IEEE

[1]M. H. Kebiroglu and M. Yılmaz, “Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄”, Journal of Physical Chemistry and Functional Materials, vol. 8, no. 2, pp. 150–157, Dec. 2025, doi: 10.54565/jphcfum.1669528.

ISNAD

Kebiroglu, Mehmet Hanifi - Yılmaz, Mücahit. “Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄”. Journal of Physical Chemistry and Functional Materials 8/2 (December 1, 2025): 150-157. https://doi.org/10.54565/jphcfum.1669528.

JAMA

1.Kebiroglu MH, Yılmaz M. Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄. Journal of Physical Chemistry and Functional Materials. 2025;8:150–157.

MLA

Kebiroglu, Mehmet Hanifi, and Mücahit Yılmaz. “Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄”. Journal of Physical Chemistry and Functional Materials, vol. 8, no. 2, Dec. 2025, pp. 150-7, doi:10.54565/jphcfum.1669528.

Vancouver

1.Mehmet Hanifi Kebiroglu, Mücahit Yılmaz. Spectroscopic Characterization, Electronic Structure Analysis, and DFT Investigation of C₁₁H₁₄N₂O₄. Journal of Physical Chemistry and Functional Materials. 2025 Dec. 1;8(2):150-7. doi:10.54565/jphcfum.1669528