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