The resonance Raman spectra of Orange II and Para Red: molecular structure and vibrational assignment

Barnes, Austin J.; Majid, M. A.; Stuckey, M.A.; Gregory, Peter; Stead, C.V.

doi:10.1016/0584-8539(85)80050-7

Cited by 124 publications

(29 citation statements)

References 12 publications

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“…For example, even though the mode predicted at 1224 cm~1 for SY14 is very close in wavenumber to the 1225 cm~1 mode observed upon deuterium exchange, the energy contributions are not the same. This mode involves the hydrazo part of the molecule including the exchangable H in the H(20)ÈN (19) bond which makes a dominant contribution and the form of the mode changes upon deuterium exchange. Overall, the changes predicted are consistent with those observed experimentally and give conÐdence in the use of the calculation in assigning the spectra.…”

Section: Normal-mode Analysis Of CI 15800 and Sy14mentioning

confidence: 99%

Vibrational analysis of the phenylazonaphthol pigment Ca4B

Clarkson

Armstrong

Munro

et al. 1998

J. Raman Spectrosc.

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Section: Normal-mode Analysis Of CI 15800 and Sy14mentioning

confidence: 99%

Vibrational analysis of the phenylazonaphthol pigment Ca4B

Clarkson

Armstrong

Munro

et al. 1998

J. Raman Spectrosc.

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“…Bands below 1000 cm 1 correspond to the ring deformation modes of naphthalene. 59 IR bands are observed at 903, 838, 563 and 545 cm 1 for the naphthalene ring deformation modes. C-H out-of-plane bending vibrations of naphthalene rings are mixed with SO 3 bending vibrations, giving strong bands at 685 and 618 cm 1 in the IR spectrum.…”

Section: Naphthalene Ring Vibrationsmentioning

confidence: 99%

“…Naphthalene ring stretching vibrations usually occur in the region 1580-1300 cm 1 , whereas the naphthalene CH bending modes give rise to bands in the region 1230-970 cm 1 . 58,59 For the naphthalene (1) ring, the C-C stretching mode is observed as a strong band at 1631 cm 1 in the IR spectrum and at 1600 cm 1 as a strong band in the Raman spectrum. The C-C stretching vibration of the naphthalene (2) ring is observed as a medium intensity band at 1569 cm 1 (IR) and a strong band at 1574 cm 1 (Raman).…”

Section: Naphthalene Ring Vibrationsmentioning

confidence: 99%

FT‐Raman, IR and UV‐visible spectral investigations and ab initio computations of a nonlinear food dye amaranth

Snehalatha¹,

Ravikumar²,

Sekar

et al. 2008

J Raman Spectroscopy

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Amaranth (E123, Food Red 9, FD & C Red 2) is a sulfonated azo dye used as a color additive in foodstuffs, pharmaceuticals and cosmetics. FT-IR and FT-Raman spectra of amaranth were recorded and analyzed. Density functional theory (DFT) calculations were performed to derive the equilibrium geometry, vibrational wavenumbers, intensities and first hyperpolarizability. The results of the optimized molecular structure gave clear evidence for the intramolecular charge transfer (ICT) and intramolecular hydrogen bonding in the molecule. Azo stretching wavenumbers are lowered owing to conjugation and p-electron delocalization. Time-dependent density functional theory (TD-DFT) calculations of the electronic spectra were performed on the optimized structure and compared with the experimental UV-visible spectrum. Vibrational spectra, natural bonding orbitals (NBO) analysis and optimized geometry indicate C-H· · ·N hydrogen bonding in the molecule. The first hyperpolarizability of the molecule was calculated. The optical nonlinearity of the dye is due to the donation of the electron density from the hydroxyl group of the conjugated system via naphthalene (2) ring into p * -orbital of the azo moiety.

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“…Naphthalene C-H bending modes give rise to bands in the region 1230-970 cm −1 . [26] The bands observed in the FT-IR spectrum at 1302, 1279, 1241 and 1193 cm −1 are assigned to C-H in-plane bending vibration. In Raman, the corresponding mode is assigned at 1302, 1253 and 1200 cm −1 .…”

Section: C-h Vibrationmentioning

confidence: 99%

“…Naphthalene ring stretching vibrations usually occur in the region 1580-1300 cm −1 . [26,28] Observation of bands at 1597, 1494, 1468 and 1440 cm −1 in IR and 1497, 1473 and 1355 cm −1 in Raman has been assigned to C-C stretching vibrations. These vibrations have contribution from in-plane bending vibration of naphthalene ring and vibrations of NO 2 group.…”

Section: Ring Vibrationsmentioning

confidence: 99%

Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate

Snehalatha¹,

Ravikumar²,

Joe³

et al. 2009

J Raman Spectroscopy

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The FT-IR and Raman spectra of Martius Yellow sodium salt Monohydrate (MYM) [2, 4-dinitro-1-naphthol sodium salt] in solid-phase have been measured. The geometry, intramolecular hydrogen bonding and harmonic vibrational wavenumbers of MYM have been investigated with the help of B3LYP density functional theory (DFT) methods. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The existence of intramolecular C-H· · ·O improper, blue-shifted hydrogen bonding was investigated by means of the NBO analysis. The infrared and Raman spectra were predicted theoretically from the calculated intensities. The observed and the calculated spectra were found to be in good agreement.

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The resonance Raman spectra of Orange II and Para Red: molecular structure and vibrational assignment

Cited by 124 publications

References 12 publications

Vibrational analysis of the phenylazonaphthol pigment Ca4B

Vibrational analysis of the phenylazonaphthol pigment Ca4B

FT‐Raman, IR and UV‐visible spectral investigations and ab initio computations of a nonlinear food dye amaranth

Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate

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