Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

Palafox, M. Alcolea; Rastogi, V. K.; Guerrero‐Martínez, Andrés; Tardajos, G.; Joe, Hubert; Vats, J. K.

doi:10.1016/j.vibspec.2009.11.005

Cited by 16 publications

(4 citation statements)

References 64 publications

(46 reference statements)

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“…The NAH out of plane bending vibrations are observed below the 580 cm À1 in the present vibrational spectra. The experimental wavenumbers corresponding to these vibrations are in well agreement with calculated anharmonic wavenumbers and are in accordance with literature [13,66,74].…”

Section: Nah and Cax Vibrationssupporting

confidence: 91%

FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers

Ahmad

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Nah and Cax Vibrationssupporting

confidence: 91%

FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers

Ahmad

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The band predicted at 1626 cm -1 in uracil and at 1622 cm -1 in 2-TU is assigned to ν(C=C) mode. All these assignments find wide support from literature values in related molecules [22][23][24][25][26][27][28][29][30][31][32][33][34].…”

Section: C=o Group Vibrationssupporting

confidence: 77%

Molecular structure and vibrational spectra of 2-thiouracil: A comparison with uracil

Rani¹,

Prakash²,

Singh³

et al. 2017

AJP

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Spectroscopic and structural studies of uracil and its derivatives have been reported both theoretically and as well experimentally by many authors. Uracil and its thio analogue 2-thiouracil (2-TU) affect the growth of plants. To understand biochemically the mode of inhibitory or malforming actions of uracil and 2-TU on the growth of rice and wheat plants, the knowledge of their structures is essential. Hence, in the present work an attempt has been made to study their spectra and structures using vibrational spectroscopy as technique. The replacement of an oxygen atom by sulphur leads to a shift of the experimental ν(N-H) bands to lower wavenumbers, 27 cm -1 for the N1-H mode and 20 cm -1 for N3-H. The effect of sulphur substitution on ν(N3-H) wavenumber and intensity reflects changes in proton abilities of this group as well as the hydrogen bonding in which they participate. Compared to uracil, the sulfur atom in 2-TU results mainly in a significant change of the bond-length at the substitution site: S=C ~1.66 Å, as compared to C=O ~1.22 Å. This fact leads to a slightly reduction in the neighboring bond lengths N1-C2 and N3-C2, but the N-H and C-H bonds are little affected.

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“…In the isolated state, the m(C2@O) band position is predicted to remain almost unaffected by changes in the molecular structure under C-5 substitution [7][8][9][10][11][12][13]. As the halogen mass is increased, the corresponding m(C4@O) harmonic mode drifts slightly toward lower values.…”

Section: Description Of the Different Modesmentioning

confidence: 99%

“…Because of this importance, we have carried out a previous spectroscopic study on the single 5-fluorouracil molecule [6] as well as other 5-XU derivatives [7][8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Simulation of a tetramer form of 5-chlorouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

Ortíz

Palafox

Rastogi³

et al. 2013

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

Cited by 16 publications

References 64 publications

FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers

FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers

Molecular structure and vibrational spectra of 2-thiouracil: A comparison with uracil

Simulation of a tetramer form of 5-chlorouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations

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