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Ground- and Excited-State Dipole Moments of 1, 2-Diazine Nanomaterials Using Solvatochromic Method

  • S. R. ManoharaEmail author
  • V. Udaya Kumar
  • Shivakumaraiah
  • L. Gerward
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 143)

Abstract

The ground-state \( (\mu_{\text{g}} ) \) and excited-state \( (\mu_{\text{e}} ) \) dipole moments of three 1, 2-diazine nanomaterials (pyrrolo-pyridazine derivatives) were determined using the solvatochromic shift methods, i.e. Lippert-Mataga, Bakhshiev, Kawski-Chamma-Viallet and Reichardt equations. All these equations are based on the variation of Stokes shift with solvent’s dielectric constant and refractive index. Theoretical \( \mu_{\text{g}} \) values were also evaluated by quantum chemical calculations using the DFT method by adopting B3LYP/6-31G* level of theory (Gaussian 03). It was observed that all the three 1, 2-diazine nanomaterials possess higher dipole moment values in the excited singlet-state than in the ground-state. This confirms that the excited state of these nanomaterials is more polar than the ground state. Therefore, the solvent–solute interactions should be stronger in the excited singlet-state than in the ground-state, demonstrating an important redistribution of charge densities between both electronic states.

Keywords

Dipole moment Diazine nanomaterials Solvatochromic shift method Fluorescence Stokes shift Ab-initio calculations Gaussian 03 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • S. R. Manohara
    • 1
    Email author
  • V. Udaya Kumar
    • 2
  • Shivakumaraiah
    • 2
  • L. Gerward
    • 3
  1. 1.Department of PhysicsSiddaganga Institute of TechnologyTumkurIndia
  2. 2.Department of ChemistrySiddaganga Institute of TechnologyTumkurIndia
  3. 3.Department of PhysicsTechnical University of DenmarkLyngbyDenmark

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