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

Pagliai, Marco; Osticioli, Iacopo; Nevin, Austin; Siano, Salvatore; Cardini, Gianni; Schettino, Vincenzo

doi:10.1002/jrs.5334

Cited by 22 publications

(21 citation statements)

References 48 publications

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“…Additionally, by means of the density functional theory (DFT) calculations with the B3LYP hybrid theory level, the optimized geometry, wavenumber, and intensity of the vibrational bands of the investigated drug are provided. Such calculation method provides very good agreement between the calculated spectra and the corresponding experimental spectra of many molecules [10,[17][18][19][20]. Since there are a lot of publications regarding biological activity of erlotinib [21] and its successful application in NSCLC therapy [22,23], there are no reports describing the 3D structure of this drug in detail what determines its application.…”

Section: Introductionmentioning

confidence: 80%

“…Bond length (Å) Bonds Angle (°) Bonds Dihedral angle (°) C 1 -C 2 1.204 C 2 -C 3 -C 8 119.5 C 6 -C 7 -N 9 -C 10 − 179.3 C 2 -C 3 1.430 C 8 -C 7 -N 9 124.5 N 9 -C 10 -C 11 -C 12 1.071 C 3 -C 4 1.403 N 9 -C 10 -N 19 120.0 C 11 -C 12 -C 13 -O 20 174.9 C 4 -C 5 1.390 N 9 -C 10 -C 11 118.8 C 16 -C 15 -C 14 -O 25 − 179.1 C 5 -C 6 1.388 C 10 -C 11 12 1.414 C 15 -C 14 -O 25 125.0 C 12 -C 13 1.374 C 14 -O 25 -C 26 118.9 C 13 -C 14 1.433 O 25 -C 26 -C 27 108.4 C 14 -C 15 1.378 C 26 -C 27 -O 28 109.4 C 15 -C 16 1.414 C 27 -O 28 -C 29 112.8 C 16 -N 17 1.367 N 17 -C 18 1.310 C 18 -N 19 1.351 N 19 -C 10 1.323 C 11 -C 16 1.418 C 13 -O 20 1.364 O 20 -C 21 1.441 C 21 -C 22 1.519 C 22 -O 23 1.418 O 23 -C 24 1.412 C 14 -O 25 1.356 O 25 -C 26 1.428 C 26 -C 27 1.511 C 27 -O 28 1.412 O 28 -C 29 1.414…”

Section: Bondmentioning

confidence: 99%

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Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

Piergies

Paluszkiewicz

Kwiatek

2019

Journal of Spectroscopy

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In this study, we provide the first Fourier-transform infrared absorption spectroscopy (FTIR) and Raman spectroscopy (RS) analysis of a vibrational fingerprint of erlotinib, a drug which is applied in non-small cell lung cancer therapy, in solid state and solution in different pH conditions. Additionally, the performed DFT theoretical calculations in vacuum and PCM models support the interpretation of vibrational spectra and give insight into an optimized spatial configuration of the investigated drug. e present considerations show vibrational structure of erlotinib and details of its molecular geometry. Furthermore, we discuss the pH condition where the protonated -NH + and C�N + forms occur and indicate the spectral changes characteristic for the erlotinib protonation. It is of great of importance to better understand biological activity of the drug and to develop new tyrosine kinase inhibitors.

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Section: Introductionmentioning

confidence: 80%

Section: Bondmentioning

confidence: 99%

Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

Piergies

Paluszkiewicz

Kwiatek

2019

Journal of Spectroscopy

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“…Hydrolysis of the pigment results in higher concentration of free dye molecules. In the SERS spectrum of the paint layer after HF hydrolysis, bands of alizarin (~345, 665, 1160, 1291 and 1325 cm −1 ) weak bands of purpurin (~968 (γ (CH)), 1068 (δ (OH) + δ (CH) [ 33 ] cm −1 ) and bands of carminic acid (shoulder at ~466 cm −1 , 1,447 and 1,574 cm −1 ) could be observed. A weak band at ~1588 cm −1 is also visible, and it could be assigned either to madder lake or cochineal lake pigment.…”

Section: Resultsmentioning

confidence: 99%

SERS procedure using photoreduced substrates and reflection FTIR spectroscopy for the study of natural organic colourants

Retko

Legan

Ropret

2020

J Raman Spectroscopy

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In this work, we showed the potential of photoreduced surface‐enhanced Raman spectroscopy or surface‐enhanced Raman scattering (SERS) substrate for the detection of organic colourants (in mixtures) in lipid and proteinaceous paint layers. Different organic colourants such as madder lake pigment, cochineal lake pigment and lac dye were included in the study. SERS procedure with different approaches was tested, namely, direct application, soaking (incubation) of the sample in the substrate and hydrolysis with the hydrofluoric (HF) acid vapours. For the analysis of colourants bound in linseed oil, a pretreatment step was required (soaking/incubating or hydrolysing with HF). Moreover, exposing a cross‐section of a sample taken from a polychrome work of art to the vapours of HF enabled SERS detection of the cochineal lake pigment in the paint layer of this cross‐section. Therefore, the SERS substrate could be used also for the study of stratigraphy of real cultural heritage samples. As the analyses by means of SERS are (minimally) invasive, the potential of noninvasive reflection FTIR‐spectroscopy analyses for the identification of organic colourants was tested as well. Reflection infrared spectra of organic colourants are presented and discussed. Furthermore, within this study, it was shown that madder lake pigment could be identified in paint layers based on the characteristic bands of the hydrated alumina.

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“…Pagliai and co‐workers carried out DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes. 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 aluminium complexes …”

Section: Art and Archaeologymentioning

confidence: 99%

“…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 aluminium complexes. [136] 14.4 | Geological, archeological, and extraterrestial related samples Montagnac et al reported Spark plasma sintering preparation of reference targets for Raman and other spectroscopy instruments involved in Mars and future space missions and more generally in-field work. [137] Wojcieszak used Raman microspectroscopy to analyze material processed with 58,000-year-old grindstones from Sibudu (KwaZulu-Natal, South Africa).…”

Section: Time-resolved and Ultrafast Raman Spectroscopymentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

Nafie

2019

J Raman Spectroscopy

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This article is an overview of advances in Raman spectroscopy published in 2018 in the Journal of Raman Spectroscopy (JRS) and, in addition, trends over the past decade across journals that have published papers important to the field of Raman spectroscopy. The trends are based on statistical data of article counts obtained from Clarivate Analytic's Web of Science Core Collection byyear and by subfield of Raman spectroscopy. Coverage is provided for presentations involving Raman spectroscopy at four international conferences this published in JRS in 2018 are highlighted and arragned by topics at the frontier of Raman spectroscopy. Based on these data, presentations, and publications, it is clear that Raman spectroscopy continues as an expanding field of research across a wide range of novel disciplines and applications that provide sensitive photonic information at the molecular level.KEYWORDS advances in Raman spectroscopy, applications of Raman spectroscopy, developments in Raman spectroscopy, review

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

Cited by 22 publications

References 48 publications

Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

Vibrational Fingerprint of Erlotinib: FTIR, RS, and DFT Studies

SERS procedure using photoreduced substrates and reflection FTIR spectroscopy for the study of natural organic colourants

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

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