The molecular structure and vibrational spectra of 2-thiophene carboxylic acid (TCA) are calculated using B3LYP density functional theory with a 6-31G** basis set. Experimental solid-phase FTIR and FT-Raman spectra were recorded in the ranges 4000-400 cm⁻¹ and 3500-50 cm⁻¹, respectively. The study, authored by J. Daisy Magdaline, includes normal coordinate analysis, NBO analysis, and HOMO-LUMO energy calculations.
Use Cases
- Validate DFT-calculated vibrational frequencies against experimental FTIR and FT-Raman spectra mentioned in the description.
- Analyze molecular stability and charge transfer based on the described NBO and HOMO-LUMO energy calculations.
- Benchmark scaled quantum mechanical force field (SQMFF) methodologies for correcting computational wave numbers.
- Study the vibrational modes of thiophene-based organic molecules using the described potential energy distribution (PED) assignments.
Strengths
- Includes both computational (DFT/B3LYP) and experimental (FTIR, FT-Raman) data for direct comparison.
- Specific spectral ranges are provided: FTIR (4000-400 cm⁻¹) and FT-Raman (3500-50 cm⁻¹).
- Analysis includes multiple quantum chemical methods: NBO, HOMO-LUMO, and normal coordinate analysis with PED.
Limitations
- Row count and specific column-level documentation are absent; field semantics must be inferred after download.
- Last update date is unknown; freshness unverified.
- Data may reflect a specific methodological bias inherent to the single study described.
Provenance
- Source
- J. Daisy Magdaline via paperswithcode
- Collection Method
- Computational study using DFT (B3LYP/6-31G**) combined with experimental spectroscopy.