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

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

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

Fourier transform infrared spectroscopy HOMO/LUMO Thiophene Molecule Physical chemistry Basis set Spectroscopy Density functional theory Chemistry Chemical shift Materials science Analytical Chemistry (journal) Crystallography Computational chemistry Physics Organic chemistry Optics

Subject Areas

Organic Chemistry Cycloaddition Reactions ·Organic Chemistry ·Physical Sciences

Organic and Molecular Conductors Research ·Electronic, Optical and Magnetic Materials ·Physical Sciences

Nonlinear Optical Materials Research ·Electronic, Optical and Magnetic Materials ·Physical Sciences

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

Abstract

Keywords

Subject Areas

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