Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione
Open Access
- 3 December 2022
- journal article
- research article
- Published by Springer Science and Business Media LLC in BMC Chemistry
- Vol. 16 (1), 1-15
- https://doi.org/10.1186/s13065-022-00896-w
Abstract
This research work focuses on the synthesis, characterization through spectra (FT-IR, UV–vis, and 1H-NMR) investigations, and the use of density functional theory (DFT) along with time-dependent density functional theory (TD-DFT) to investigate the electronic, structural, reactivity, photophysical properties, and the photovoltaic properties of a novel (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1,3-dione. The structure of the synthesized compound was modeled using the Gaussian09W and GaussView6.0.16 softwares employing B3LYP and 6–31 + G(d) basis set. The DFT studies was performed in order to investigate the Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), charge distribution, Nonlinear Optics (NLO), and stability of the titled molecule. The HOMO–LUMO energy gap which corresponds to the difference between HOMO and LUMO energies of the studied compound was found to be 2.806 eV indicating stiff and smooth nature of the titled molecule. This accounts for the less stability and high chemical reactivity of the compound. The photovoltaic properties were conducted to evaluate the light harvesting efficiency (LHE), short circuit current density (JSC), Gibbs free energy of injection (\(\Delta {G}_{inj}\)), open cycled voltage (VOC) and Gibbs free energy regeneration (\(\Delta {G}_{reg}\)) and solar cell conversion efficiency. Interestingly, the results obtained were found to be in good agreement with other experimental and computational findings.
Keywords
This publication has 52 references indexed in Scilit:
- Complete Raman Spectral Assignment of Methanol in the C–H Stretching RegionThe Journal of Physical Chemistry A, 2013
- Synthesis and structural and vibrational analysis of (5,7-dichloro-quinolin-8-yloxy) acetic acidJournal of Molecular Structure, 2012
- Multiwfn: A multifunctional wavefunction analyzerJournal of Computational Chemistry, 2011
- Inverse Rectification in Donor–Acceptor Molecular HeterojunctionsACS Nano, 2011
- Molecular Nanofibers of Olsalazine Form Supramolecular Hydrogels for Reductive Release of an Anti-inflammatory AgentJournal of the American Chemical Society, 2010
- Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug MethotrexateSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010
- Triclosan Derivatives: Towards Potent Inhibitors of Drug‐Sensitive and Drug‐Resistant Mycobacterium tuberculosisChemMedChem, 2009
- Bending and free vibration response of layered functionally graded beams: A theoretical model and its experimental validationComposite Structures, 2008
- Femtosecond all-optical devices for ultrafast communication and signal processingNew Journal of Physics, 2004
- VMD: Visual molecular dynamicsJournal of Molecular Graphics, 1996