Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1, 3,3-trimethyl-3H-indolium chloride

Ferenc Billes, András Szabó, Yaroslav Studenyak

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4 Citations (Scopus)

Abstract

A new styryl dye were prepared, 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3- trimethyl-3H-indolium chloride (DPPTVI) chloride. Its infrared and Raman were measured. Quantum chemical calculations were computed for both the isolated and the solute cation. Optimized geometry, atomic net charges were calculated. The calculated vibrational frequencies were scaled to the experimental ones. Only 12 scale factors were used for the scaling of 174 vibrational modes. Based on these results, normal coordinate analysis were carried out for both the isolated and the solute cations. Infrared and Raman spectra were simulated. The results for the isolated and the solute cations were compared.

Original languageEnglish
Pages (from-to)967-980
Number of pages14
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume78
Issue number3
DOIs
Publication statusPublished - Mar 1 2011

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Keywords

  • Normal coordinate analysis
  • Quantum chemistry
  • Solvent effect
  • Spectrum simulation
  • Styryl dye
  • Vibrational spectra

ASJC Scopus subject areas

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

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