Year 2020, Volume 15 , Issue 2, Pages 224 - 236 2020-11-29

Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
Tiyeno [3,2-b]tiyofen Fragmentli Yeni Bir Molekülün Deneysel Çalışmaları ve DFT Hesaplamaları

Çiğdem YÖRÜR GÖRECİ [1]


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.
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.
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Primary Language en
Subjects Physics, Applied
Journal Section Makaleler
Authors

Orcid: 0000-0001-7846-5690
Author: Çiğdem YÖRÜR GÖRECİ (Primary Author)
Institution: Yildiz Technical University
Country: Turkey


Dates

Publication Date : November 29, 2020

Bibtex @research article { sdufeffd799005, journal = {Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi}, issn = {}, eissn = {1306-7575}, address = {}, publisher = {Süleyman Demirel University}, year = {2020}, volume = {15}, pages = {224 - 236}, doi = {10.29233/sdufeffd.799005}, title = {Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment}, key = {cite}, author = {Yörür Göreci̇, Çiğdem} }
APA Yörür Göreci̇, Ç . (2020). Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment . Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi , 15 (2) , 224-236 . DOI: 10.29233/sdufeffd.799005
MLA Yörür Göreci̇, Ç . "Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment" . Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 15 (2020 ): 224-236 <https://dergipark.org.tr/en/pub/sdufeffd/issue/57875/799005>
Chicago Yörür Göreci̇, Ç . "Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 15 (2020 ): 224-236
RIS TY - JOUR T1 - Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment AU - Çiğdem Yörür Göreci̇ Y1 - 2020 PY - 2020 N1 - doi: 10.29233/sdufeffd.799005 DO - 10.29233/sdufeffd.799005 T2 - Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi JF - Journal JO - JOR SP - 224 EP - 236 VL - 15 IS - 2 SN - -1306-7575 M3 - doi: 10.29233/sdufeffd.799005 UR - https://doi.org/10.29233/sdufeffd.799005 Y2 - 2020 ER -
EndNote %0 Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment %A Çiğdem Yörür Göreci̇ %T Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment %D 2020 %J Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi %P -1306-7575 %V 15 %N 2 %R doi: 10.29233/sdufeffd.799005 %U 10.29233/sdufeffd.799005
ISNAD Yörür Göreci̇, Çiğdem . "Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment". Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 15 / 2 (November 2020): 224-236 . https://doi.org/10.29233/sdufeffd.799005
AMA Yörür Göreci̇ Ç . Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi. 2020; 15(2): 224-236.
Vancouver Yörür Göreci̇ Ç . Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi. 2020; 15(2): 224-236.
IEEE Ç. Yörür Göreci̇ , "Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment", Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, vol. 15, no. 2, pp. 224-236, Nov. 2020, doi:10.29233/sdufeffd.799005