Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride.
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.
Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, Budapest, Hungary. fbilles@mail.bme.hu
Ferenc
F
Billes
András
A
Szabó
Yaroslav
Y
Studenyak
D002412:Cations / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration
D002412:Cations; D002712:Chlorides; D004396:Coloring Agents