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  • Chem Sci Trans., 2017, 6(3),  pp 369-376  

    DOI:10.7598/cst2017.1388

    Research Article

    Charge Transfer Transition: Investigation of the Effect of Solvents on Electronic Spectra of N-Alkyl/ N-Alkylphenyl Derivatives of p-Nitroaniline

  • P. L. MARIA LINSHA, RESMI KARAMEL, S. RAMAKRISHNAN and M. GEORGE*
  • Department of Chemistry, Sacred Heart College (Autonomous), Thevara, Kochi-682013, India
  • Abstract

    The UV absorption spectra of N-alkyl and N-alkylphenyl derivatives of p-nitroaniline were recorded in acetone, acetonitrile, DMSO, toluene, chloroform and dichloromethane. The absorption maxima were calculated (TD-DFT) in the same solvents, using Gaussian 09 software package for windows at B3LYP/6-31G (d, p) level. Both calculated and experimental values of λmax increases with increase in solvent polarity indicating that the absorption involves a charge transfer transition. The interactions of a single molecule of polar and non-polar solvents with the substrate were studied by calculations. The results show that polar solvent (acetone) interacts more strongly than non-polar solvent (toluene) due to H bonding and causes a greater reduction in HOMO-LUMO gap and an increase in λmax.

    Keywords

    Charge transfer transition, Solvatochromism, UV spectroscopy, Single solvent effect, TD-DFT calculation

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