Yılmaz Mücahit
Department of Physics, Faculty of Science, Firat University, 23119, Elazig, Türkiye.
Sci Rep. 2025 Jul 1;15(1):21983. doi: 10.1038/s41598-025-05803-6.
In this study, the structural and electronic properties of the compound 3-(2-furyl)-1 H-pyrazole-5-carboxylic acid have been theoretically investigated by Density Functional Theory (DFT). The most stable geometry of the molecule was optimized and vibrational frequencies were calculated at the B3LYP/6-31G(d) level. Geometry optimization results indicate that the molecule adopts a planar conformation, meaning all constituent atoms lie within the same geometrical plane. This confirms that the atomic arrangement is not spatially random or dispersed in three dimensions, but instead exhibits a well-defined two-dimensional planar geometry. In addition to geometric optimization, quantum chemical calculations show that the molecule has high electronic stability and low reactivity, and also reveal its potential for optoelectronic applications with strong absorption properties in the UV. These analyses contribute to the structural confirmation of the compound and provide important information on the chemical reactivity of the functional sites. The results obtained show that the compound has significant potential for optoelectronic, pharmaceutical and sensor applications.
在本研究中，通过密度泛函理论（DFT）对化合物3-(2-呋喃基)-1H-吡唑-5-羧酸的结构和电子性质进行了理论研究。优化了该分子的最稳定几何结构，并在B3LYP/6-31G(d)水平上计算了振动频率。几何优化结果表明，该分子采用平面构象，即所有组成原子都位于同一几何平面内。这证实了原子排列在空间上不是随机或三维分散的，而是呈现出明确的二维平面几何结构。除了几何优化外，量子化学计算表明该分子具有高电子稳定性和低反应活性，还揭示了其在紫外光下具有强吸收特性的光电应用潜力。这些分析有助于化合物的结构确认，并提供有关功能位点化学反应性的重要信息。所得结果表明，该化合物在光电、制药和传感器应用方面具有巨大潜力。
