TY - JOUR T1 - 2-Thienylboronic Acid: A DFT Study For The Spectral, Structural And Molecular Orbital Analysis TT - 2-Tienilboronik Asid: Spektroskopik, Yapısal ve Molekül Orbital Analizi Üzerine Bir DFT Çalışması AU - Kunduracıoğlu, Ahmet PY - 2021 DA - January Y2 - 2020 DO - 10.31202/ecjse.825888 JF - El-Cezeri JO - El-Cezeri Journal of Science and Engineering PB - Tayfun UYGUNOĞLU WT - DergiPark SN - 2148-3736 SP - 397 EP - 409 VL - 8 IS - 1 LA - en AB - 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. KW - Boronic acid derivatives KW - DFT KW - Spectral analysis KW - HOMO LUMO KW - Molecular structure N2 - 2-Tienilboronik asid ve izomerleri, Yapısal özellikler ve molekül orbitaller bakımından incelenmiştir. HOMO-LUMO sınır yüzeyleri ve FT-IR, FT-RAMAN analizleri tümleşik bir anlayışla gerçekleştirilmiştir.Molekül, bağ uzunluklar, bağ açıları ve burkulma açıları gibi yapısal özellikleri yönüyle araştırılmıştır. Molekülün izomerleri birbirinden ayrı olarak ele alınmıştır. Kuantum kimyasal hesaplamalarda, DFT yöntemi, B3LYP düzeyinde ve 6.31G* temel seti ile kullanılmıştır. Bu hesaplamalar, SPARTAN-14 hesapsal kimya paket programı kullanılarak gerçekleştirilmiştir. Hesaplanan sonuçların, literatürdeki deneysel değerlere çok yakın oldukları görülmüştür. 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