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

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

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 hy...

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Main Author: Çiğdem Yörür Göreci
Format: Article
Language:English
Published: Suleyman Demirel University 2020-11-01
Series:Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi
Subjects:
dft calculations
homo-lumo energies
mep
vibrational analysis
Online Access:https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/799005
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spelling doaj-53ad60b9b5da4ce18a311d9c194de2ea2021-05-27T11:17:37ZengSuleyman Demirel UniversitySüleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi1306-75752020-11-0115222423610.29233/sdufeffd.7990051113Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene FragmentÇiğdem Yörür Göreci0Yildiz Technical UniversityA 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.https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/799005dft calculationshomo-lumo energiesmepvibrational analysis
collection DOAJ
language English
format Article
sources DOAJ
author Çiğdem Yörür Göreci
spellingShingle Çiğdem Yörür Göreci
Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi
dft calculations
homo-lumo energies
mep
vibrational analysis
author_facet Çiğdem Yörür Göreci
author_sort Çiğdem Yörür Göreci
title Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
title_short Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
title_full Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
title_fullStr Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
title_full_unstemmed Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
title_sort experimental studies and dft calculations of a novel molecule having thieno[3,2-b]thiophene fragment
publisher Suleyman Demirel University
series Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi
issn 1306-7575
publishDate 2020-11-01
description 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.
topic dft calculations
homo-lumo energies
mep
vibrational analysis
url https://dergipark.org.tr/tr/pub/sdufeffd/issue/57875/799005
work_keys_str_mv AT cigdemyorurgoreci experimentalstudiesanddftcalculationsofanovelmoleculehavingthieno32bthiophenefragment
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