Comprehensive DFT study of 3-(2-furyl)-1 H-pyrazole-5-carboxylic acid: structural, spectroscopic, and electronic properties with optoelectronic implications
Abstract 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 t...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-05803-6 |
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