Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights

Mücahit Yılmaz; Mehmet Hanifi Kebiroglu

doi:10.54565/jphcfum.1830076

Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights

Abstract

In this study, the structural, spectroscopic, thermochemical, and toxicological properties of 3-(2-furyl)-1H-pyrazole-5-carboxylic acid (FPCA) were systematically investigated using density functional theory (DFT). The optimized molecular geometry, frontier molecular orbitals, vibrational frequencies, and electronic transitions were analyzed to elucidate the electronic structure and reactivity of FPCA. Thermochemical parameters, including molar thermal energy, heat capacity, and entropy, were calculated as a function of temperature, and the corresponding thermochemistry surface maps (TCSM) were constructed to visualize the thermal behavior of the molecule. Toxicological predictions were carried out using computational models to assess organ toxicity, mutagenicity, and ecotoxicity, indicating moderate hepatotoxic, neurotoxic, and nephrotoxic potentials, while several nuclear receptor and stress-response pathways remained inactive. Integrating quantum chemical calculations within silico toxicity analysis provides comprehensive insights into the potential biomedical and environmental implications of FPCA.

Keywords

Ethical Statement

No ethical approval is required.

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Details

Primary Language

English

Subjects

Atomic and Molecular Physics

Journal Section

Research Article

Authors

Mücahit Yılmaz ^*
0000-0003-0048-2233
Türkiye

Mehmet Hanifi Kebiroglu
0000-0002-6764-3364
Türkiye

Publication Date

June 29, 2026

Submission Date

November 25, 2025

Acceptance Date

June 17, 2026

Published in Issue

Year 2026 Volume: 9 Number: 1

DOI

https://doi.org/10.54565/jphcfum.1830076

IZ

https://izlik.org/JA42SH45GZ

Cite

RIS / Bibtex

APA

Yılmaz, M., & Kebiroglu, M. H. (2026). Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights. Journal of Physical Chemistry and Functional Materials, 9(1), 20-30. https://doi.org/10.54565/jphcfum.1830076

AMA

1.Yılmaz M, Kebiroglu MH. Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights. Journal of Physical Chemistry and Functional Materials. 2026;9(1):20-30. doi:10.54565/jphcfum.1830076

Chicago

Yılmaz, Mücahit, and Mehmet Hanifi Kebiroglu. 2026. “Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA With Toxicological Insights”. Journal of Physical Chemistry and Functional Materials 9 (1): 20-30. https://doi.org/10.54565/jphcfum.1830076.

EndNote

Yılmaz M, Kebiroglu MH (June 1, 2026) Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights. Journal of Physical Chemistry and Functional Materials 9 1 20–30.

IEEE

[1]M. Yılmaz and M. H. Kebiroglu, “Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights”, Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, pp. 20–30, June 2026, doi: 10.54565/jphcfum.1830076.

ISNAD

Yılmaz, Mücahit - Kebiroglu, Mehmet Hanifi. “Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA With Toxicological Insights”. Journal of Physical Chemistry and Functional Materials 9/1 (June 1, 2026): 20-30. https://doi.org/10.54565/jphcfum.1830076.

JAMA

1.Yılmaz M, Kebiroglu MH. Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights. Journal of Physical Chemistry and Functional Materials. 2026;9:20–30.

MLA

Yılmaz, Mücahit, and Mehmet Hanifi Kebiroglu. “Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA With Toxicological Insights”. Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, June 2026, pp. 20-30, doi:10.54565/jphcfum.1830076.

Vancouver

1.Mücahit Yılmaz, Mehmet Hanifi Kebiroglu. Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights. Journal of Physical Chemistry and Functional Materials. 2026 Jun. 1;9(1):20-3. doi:10.54565/jphcfum.1830076