ArticleJournal of computer-aided molecular design2026
Theoretical insights into the optoelectronic and charge-transfer characteristics of 5-(1H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acid.
Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Multifaceted In Silico and DFT-Based Analysis of 2‑Aminosuccinic Acid on Ferroptosis-Related Targets.ACS omega · 2026Article
- Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses.Journal of computer-aided molecular design · 2026Article
- Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework.Journal of computer-aided molecular design · 2026Article
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Abstract
This study elucidates the electronic and structural interplay of 5-(1 H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acid (TTCA) to assess its potential as a multifunctional heteroaromatic scaffold. Using DFT and TD-DFT calculations at the B3LYP/6-311 + + G(d, p) level, we demonstrate that intramolecular hydrogen bonding locks the triazole and thiophene rings into a highly rigid, planar configuration. This structural coplanarity facilitates extensive π-electron delocalization, which is critical for the molecule's observed optoelectronic behavior. The analysis reveals a dual electronic character: a chemically stable ground state with a HOMO-LUMO gap of 3.13 eV, contrasted by significant visible-light photoactivity evidenced by a narrow optical transition energy of 1.7 eV. Molecular Electrostatic Potential (MEP) and Non-Covalent Interaction (NCI) analyses identify specific nucleophilic sites and weak interactions that empower TTCA to act as a versatile ligand. Validated by high statistical agreement with experimental literature data for structurally related analogs (FT-IR, NMR, UV-Vis), these results confirm TTCA as a promising candidate for charge-transfer applications, coordination chemistry, and optoelectronic material design.
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