The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311 + G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.
Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy / C. Lofrumento; F. Arci; S. Carlesi; M. Ricci; E. Castellucci; M. Becucci. - In: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. - ISSN 1386-1425. - STAMPA. - 137:(2015), pp. 677-684. [10.1016/j.saa.2014.07.051]
Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy
LOFRUMENTO, CRISTIANA;CARLESI, SERENA;RICCI, MARILENA;CASTELLUCCI, EMILIO MARIO;BECUCCI, MAURIZIO
2015
Abstract
The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311 + G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.File | Dimensione | Formato | |
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