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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Bibliographic Details

Published in:	Scientific Reports
Main Author:	Mücahit Yılmaz
Format:	Article
Language:	English
Published:	Nature Portfolio 2025-07-01
Subjects:	3-(2-furyl)-1H-pyrazole-5-carboxylic acid Quantum chemical calculations DFT MEP NMR FT-IR
Online Access:	https://doi.org/10.1038/s41598-025-05803-6