@article{article_825888, title={2-Thienylboronic Acid: A DFT Study For The Spectral, Structural And Molecular Orbital Analysis}, journal={El-Cezeri}, volume={8}, pages={397–409}, year={2021}, DOI={10.31202/ecjse.825888}, author={Kunduracıoğlu, Ahmet}, keywords={Boronik asid türevleri, DFT, Spektroskopik analiz, HOMO LUMO, Molekül yapısı}, abstract={2-Thienylboronic acid and its isomers were investigated for their structural properties and molecular orbitals. HOMO-LUMO frontier surfaces and FT-IR, FT-RAMAN analysis were carried out in an integrated approach. The molecule was investigated for its structural properties such as bond lengths, bond angles and torsion angles. The molecule was examined as isomers separately. For quantum chemical calculations, DFT was used in the B3LYP level and 6.31G* basis set. These calculations were carried out via SPARTAN-14 computational chemistry software. The calculated results were compared and found to be very close to some previous experimental ones.}, number={1}, publisher={Tayfun UYGUNOĞLU}, organization={Bursa Uludağ University, Pamukkale University,}