2-Thienylboronic Acid: A DFT Study For The Spectral, Structural And Molecular Orbital Analysis

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.

Keywords

• Boronic acid derivatives
• DFT
• Spectral analysis
• HOMO LUMO
• Molecular structure

Project Number

HZL-2014/5

2-Tienilboronik Asid: Spektroskopik, Yapısal ve Molekül Orbital Analizi Üzerine Bir DFT Çalışması

Abstract

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.

Keywords

• Boronik asid türevleri
• DFT
• Spektroskopik analiz
• HOMO LUMO
• Molekül yapısı

Supporting Institution

Bursa Uludağ University, Pamukkale University,

Project Number

HZL-2014/5

Thanks

Pamukkale Ünv Bursa Uludağ Unv

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