Tiyeno [3,2-b]tiyofen Fragmentli Yeni Bir Molekülün Deneysel Çalışmaları ve DFT Hesaplamaları

Year 2020, Volume: 15 Issue: 2, 224 - 236, 29.11.2020

Çiğdem Yörür Göreci

https://doi.org/10.29233/sdufeffd.799005

Abstract

Tiyeno[3,2-b]tiyofen fragmenti kullanılarak yeni bir molekül olan tiyeno[3,2-b]tiyofen-2,5-diilbis[N-(4-klorofenil)metanimin] (TTBM) sentezlendi ve UV-Vis, FTIR, 1H NMR ve LC-MS spektroskopileriyle karakterize edildi. TTBM' nin kuantum kimyasal özellikleri, DFT metodunda B3LYP hibrit fonksyonu ile 6-311G (d, p) temel seti kullanılarak incelendi. TTBM'nin optimize moleküler yapısı, UV, FTIR, HOMO-LUMO enerjileri ve moleküler elektrostatik potansiyel (MEP) özellikleri DFT yöntemi ile çalışıldı. Moleküler yapıdaki titreşimlerin atamaları, potansiyel enerji dağılımlarıyla (PED) birlikte VEDA4 programı kullanılarak gerçekleştirildi. TTBM’in deneysel spektrumları (UV-Vis ve FTIR) teorik sonuçlarla ayrıntılı olarak karşılaştırıldı ve birbiriyle iyi bir uyum içinde olduğu görülmüştür.

Keywords

DFT hesaplamaları, HOMO-LUMO enerjileri, MEP, Titreşim analizi

Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment

Abstract

A novel molecule of thieno[3,2-b]thiophene-2,5-diylbis[N-(4-chlorophenyl)methanimine] (TTBM) was synthesized using thieno[3,2-b]thiophene fragment, and characterized using UV-Vis, FTIR, 1H NMR and LC-MS spectroscopy. Quantum chemical properties of TTBM were investigated via DFT method using B3LYP hybrid functional with 6-311G(d,p) basis set. Optimized molecular structure, UV, FTIR, HOMO-LUMO energies and Molecular Electrostatic Potential (MEP) characteristics of TTBM were studied by means of DFT. The assignments of the vibrations in the molecular structure were performed by using the VEDA4 program with potential energy distribution (PED). The experimental spectra of TTBM (UV-Vis and FTIR) were compared in detail with the theoretical results and were seen to be in a good agreement with each other.

Keywords

DFT calculations, HOMO-LUMO energies, MEP, Vibrational analysis

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