title: Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy.
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.
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy; European Laboratory for Non-Linear Spectroscopy - LENS, via N. Carrara 1, 50019 Sesto Fiorentino (FI), Italy.
authors.forename: C
authors.initials: C
authors.lastname: Lofrumento
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy.
authors.forename: F
authors.initials: F
authors.lastname: Arci
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy.
authors.forename: S
authors.initials: S
authors.lastname: Carlesi
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy.
authors.forename: M
authors.initials: M
authors.lastname: Ricci
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy; European Laboratory for Non-Linear Spectroscopy - LENS, via N. Carrara 1, 50019 Sesto Fiorentino (FI), Italy.
authors.forename: E
authors.initials: E
authors.lastname: Castellucci
authors.affiliation: Department of Chemistry 'Ugo Schiff', University of Florence, via della Lastruccia 3, 50019 Sesto Fiorentino (FI), Italy; European Laboratory for Non-Linear Spectroscopy - LENS, via N. Carrara 1, 50019 Sesto Fiorentino (FI), Italy. Electronic address: maurizio.becucci@unifi.it.
authors.forename: M
authors.initials: M
authors.lastname: Becucci
mesh_terms: D000327:Adsorption; D004396:Coloring Agents / Q000737:chemistry*; D004583:Electrons; D053768:Metal Nanoparticles / Q000737:chemistry; D008968:Molecular Conformation; D036103:Nanotechnology; D010619:Phenazines / Q000737:chemistry*; D053838:Scattering, Small Angle; D012834:Silver / Q000737:chemistry*; D012984:Software; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013499:Surface Properties; D014732:Vibration; D014867:Water / Q000737:chemistry
chemical_list: D004396:Coloring Agents; D010619:Phenazines; D014867:Water; D012834:Silver; C009195:safranine T
keywords: DFT; FTIR; Raman; SERS; Safranin-dye