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Journals / Journal of Physical Chemistry and Functional Materials / 2026 / Volume: 9 Issue: 1

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

Mücahit Yılmaz(Fırat Üniversitesi)0000-0003-0048-2233
Mehmet Hanifi Kebiroglu(MALATYA TURGUT OZAL UNIVERSITY, DARENDE BEKİR ILICAK VOCATIONAL SCHOOL)0000-0002-6764-3364
Pages
—
Publication Date
2026-06-29
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AI Summary & Key Takeaways

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

Integrating quantum chemical calculations within silico toxicity analysis provides comprehensive insights into the potential biomedical and environmental implications of FPCA.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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).
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Key Findings & Data: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.
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Conclusion & Impact:Integrating quantum chemical calculations within silico toxicity analysis provides comprehensive insights into the potential biomedical and environmental implications of FPCA.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:3-(2-furyl)-1H-pyrazole-5-carboxylic acid (FPCA) · DFT · Vibrational Analysis

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.

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Cite This Article

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, Volume: 9 Issue: 1. https://doi.org/10.54565/jphcfum.1830076

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