The SERS spectra of alizarin and its ionized species: The contribution of the molecular resonance to the spectral enhancement

Lofrumento, Cristiana; Platania, Elena; Ricci, Marilena; Mulana, Carla; Becucci, Maurizio; Castellucci, E.

doi:10.1016/j.molstruc.2015.01.037

Cited by 15 publications

(26 citation statements)

References 11 publications

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“…4together with the calculated static (NRS) spectrum of the lone AZ anion species. The calculated spectra show a fair agreement with the experimental spectra obtained far from resonance by Cañamares et al8 , Lofrumento et al15 and Baran et al9 at alkaline pH.…”

supporting

confidence: 86%

“…The frequency shifts with respect to the bare AZ anion frequencies and the calculated enhancement factors (EFs) are reported in Table 2. The definition of the EFs in Table 2 also not easy, as the reported frequency differences between the NRS spectra of the lone alizarin and the SERS spectra of adsorbed alizarin in alkaline solution occur within the instrumental spectral resolution 8,15 .…”

Section: Simulated Enhancement Factors (Efs)mentioning

confidence: 99%

“…DFT theoretical analyses of the vibrational spectroscopic properties of alizarin and its anions were also carried out by limiting the calculation to the bare molecular species [8][9][10]15 .…”

Section: Introductionmentioning

confidence: 99%

“…Lofrumento et al 15 simulated the static normal Raman spectra (NRS) and the resonance Raman (RR) spectra of AZ and its anions. Under the reasonable assumption that no major changes are induced in the molecular species by adsorption on nanoparticle surfaces, a comparison with the experimental SERS spectra obtained at different laser wavelength excitations was attempted.…”

Section: Introductionmentioning

confidence: 99%

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SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

et al. 2016

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Using density functional theory (DFT) and various cluster models for the simulation of the interaction between alizarin and silver nanoparticles, we calculated the SERS spectra of the AZ anion-Ag n (n=2, 4, 14) complexes and compared the results with experiment. The analysis of the calculated SERS spectra helped distinguishing the contribution of the chemical and electromagnetic mechanisms to the spectral enhancement, under the assumption that the excitation energies of the clusters are comparable with the local plasmon energies of nanoparticles. The results show a certain dependence of the relative Raman intensities and peak positions on the silver cluster size. Calculation of UV-VIS transition energies and Raman spectra of the complexes have been performed under the assumption that the AZ anion is bounded to the silver clusters through the oxygen atoms of the C=O groups in 1,9 positions, in a edge-on perpendicular orientation. The calculated SERS spectra show an acceptable similarity with the experimental SERS spectra carried out with excitation at 632 nm. The results of the calculation under pre-resonance condition with respect to chromophore located and cluster located excitations are compatible with mechanisms of enhancement acting on different parts of the AZ anion molecule. The calculations were performed using the B3LYP hybrid density functional. A 6-31g(d) basis set for H, C, O and LANL2DZ basis set for Ag were used. Vertical excitation energies and the corresponding oscillator strengths were calculated by means of time dependent density functional theory (TDDFT).

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supporting

confidence: 86%

Section: Simulated Enhancement Factors (Efs)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

et al. 2016

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“…In these conditions the calculated spectra are a first information to attempt a vibrational assignment. Previous DFT calculations of the alizarin spectrum have been reported by various authors but a comparison with calculations of the present paper is not possible because only selected calculated frequencies and their suggested assignment are reported. More extensive DFT calculations and assignments of alizarin have been reported by Cyranski et al These authors use a different basis set (aug‐cc‐pVDZ) compared to ours.…”

Section: The Vibrational Spectramentioning

confidence: 85%

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

Pagliai

Osticioli

Nevin

et al. 2018

J Raman Spectroscopy

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The IR and Raman spectra of alizarin, purpurin, kermesic acid, and carminic acid have been computed performing density functional theory calculations at the B3LYP/6‐31G(d) level of theory. The computational approach adopted has been validated on the basis of a series of calculations with different level of theory on the anthraquinone molecule, the common moiety of these dyes. The computed vibrational frequencies have been adopted as a guideline to propose the vibrational assignment of the dyes and to obtain useful information on the Raman spectra of their aluminum complexes.

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On the SERS quantitative determination of organic dyes

Ricci

Trombetta

Castellucci

et al. 2018

J Raman Spectroscopy

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The use of surface‐enhanced Raman scattering methods for the quantitative determination of different molecular species is not trivial as many parameters seriously affect the outcome of any experiment. In this work, we use as a case study the quantitative analysis of ionic organics dyes. We report on the role of different molecular properties to the modulation of the surface‐enhanced Raman scattering signal, the useful dynamic range for the determination, the dynamics of the molecule‐nanoparticle interaction process, and the time dependency of the signal. The consequences on the quantitative determination on dye mixtures, often found in the analysis of artworks, are discussed.

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The SERS spectra of alizarin and its ionized species: The contribution of the molecular resonance to the spectral enhancement

Cited by 15 publications

References 11 publications

SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

On the SERS quantitative determination of organic dyes

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The SERS spectra of alizarin and its ionized species: The contribution of the molecular resonance to the spectral enhancement

Cited by 15 publications

References 11 publications

SERS Spectra of Alizarin Anion–Agn (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

SERS Spectra of Alizarin Anion–Agn (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

On the SERS quantitative determination of organic dyes

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Product

Resources

About

SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment

SERS Spectra of Alizarin Anion–Ag_n (n = 2, 4, 14) Systems: TDDFT Calculation and Comparison with Experiment