Tuning the constrained photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline inside the cyclodextrin nanocavities: A detailed insight via experimental and theoretical approach

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Abstract

The modulation in the photophysics of a pyrazoline dye 3-naphthyl-1-phenyl-5-(4-carboxyphenyl)-2-pyrazoline (NPCP), when it drifts from bulk water into the nanocages of aqueous cyclodextrin solutions was investigated. The intramolecular charge transfer (ICT) fluorescence band intensity was found to increase with a blue shift in the presence of cyclodextrins. The results from 1H NMR and 1H[sbnd]H COSY NMR spectral analysis clearly points out the position of pyrazoline ring inside the cavity and its role in complexation process. A quantitative assessment of the emission intensity data on Benesi-Hildebrand (B-H) equation along with ESI-MS spectra reveals the probable stoichiometry of NPCP-CD complexes. Molecular docking and molecular dynamics studies were conducted for β/γ cyclodextrin associated inclusion complexes of NPCP. The results obtained by computational studies are in good relation with the data obtained through experimental methods and both ascertain the encapsulation of NPCP into cyclodextrins.

Original languageEnglish
Pages (from-to)383-389
Number of pages7
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume173
DOIs
Publication statusPublished - Feb 15 2017

Keywords

  • Complexation
  • Cyclodextrins
  • ESIMS
  • Fluorescence
  • Molecular modeling
  • NMR
  • Pyrazoline dye

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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