Characterization, photophysical and DFT calculation study on 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
J JayabharathiMarimuthu Venkatesh Perumal

Abstract

The synthesized imidazole derivative 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (dfpmpip) has been characterized using IR, mass, (1)H, (13)C NMR and elemental analysis. The photophysical properties of dfpmpip have been studied using UV-visible and fluorescence spectroscopy in different solvents. The solvent effect on the absorption and fluorescence bands has been analyzed by a multi-component linear regression. Theoretically calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray Diffraction (XRD) values of its parent compound. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analysis. Since the synthesized imidazole derivative has the largest μ(g)β(0) value, the reported imidazole can be used as potential NLO material. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels and the molecular electrostatic potential (MEP) energy surface studies evidenced the existence of intramolecular charge transfer (ICT) within the molecule. Theoretical calculations regarding the chemical potential (μ), hardness (η) ...Continue Reading

References

Aug 30, 2008·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·José Pedraza-ChaverriJazmin M Pérez-Rojas
Apr 5, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Jayaraman JayabharathiNatesan Srinivasan

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Citations

Apr 2, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yiwei WangGuodong Tang
Aug 31, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Tingting TangYu Zhang

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