2010
DOI: 10.1016/j.saa.2009.12.042
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Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives

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Cited by 41 publications
(8 citation statements)
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“…The spectral band centered at 1245 cm –1 can be undoubtedly assigned to C–F stretching (υ (C–F) ), in agreement with data reported in the literature for 5-FU molecules in Ar matrix . In addition, the shoulder of this peak at 1225 cm –1 may reveal the coexistence of some dimeric forms. , The same dualism can also be inferred by the spectral shape of 5-FU in the 1800–1500 cm –1 spectral region, where characteristic CO and CC vibrations are found. Specifically, the 1774 and 1723 cm –1 bands are mostly associated with carbonyl stretching of C2O (υ (C2O) ) and C4O (υ (C4O) ) groups, whereas the mode centered at 1659 cm –1 is mostly due to C5C6 bond (υ (C5C6) ). , The broad nature of this latter band let us suppose the presence of other contributions, such as the spectral component at ∼1670 cm –1 obtained by second derivative analysis (data not shown), likely due to some hydrogen bonding between 5-FU molecules themselves or with the solvent. , This is in agreement also with UV Raman scattering measurements, performed on hydrated 5-FU (Figure a).…”
Section: Results and Discussionsupporting
confidence: 89%
See 1 more Smart Citation
“…The spectral band centered at 1245 cm –1 can be undoubtedly assigned to C–F stretching (υ (C–F) ), in agreement with data reported in the literature for 5-FU molecules in Ar matrix . In addition, the shoulder of this peak at 1225 cm –1 may reveal the coexistence of some dimeric forms. , The same dualism can also be inferred by the spectral shape of 5-FU in the 1800–1500 cm –1 spectral region, where characteristic CO and CC vibrations are found. Specifically, the 1774 and 1723 cm –1 bands are mostly associated with carbonyl stretching of C2O (υ (C2O) ) and C4O (υ (C4O) ) groups, whereas the mode centered at 1659 cm –1 is mostly due to C5C6 bond (υ (C5C6) ). , The broad nature of this latter band let us suppose the presence of other contributions, such as the spectral component at ∼1670 cm –1 obtained by second derivative analysis (data not shown), likely due to some hydrogen bonding between 5-FU molecules themselves or with the solvent. , This is in agreement also with UV Raman scattering measurements, performed on hydrated 5-FU (Figure a).…”
Section: Results and Discussionsupporting
confidence: 89%
“…In addition, the shoulder of this peak at 1225 cm –1 may reveal the coexistence of some dimeric forms. , The same dualism can also be inferred by the spectral shape of 5-FU in the 1800–1500 cm –1 spectral region, where characteristic CO and CC vibrations are found. Specifically, the 1774 and 1723 cm –1 bands are mostly associated with carbonyl stretching of C2O (υ (C2O) ) and C4O (υ (C4O) ) groups, whereas the mode centered at 1659 cm –1 is mostly due to C5C6 bond (υ (C5C6) ). , The broad nature of this latter band let us suppose the presence of other contributions, such as the spectral component at ∼1670 cm –1 obtained by second derivative analysis (data not shown), likely due to some hydrogen bonding between 5-FU molecules themselves or with the solvent. , This is in agreement also with UV Raman scattering measurements, performed on hydrated 5-FU (Figure a). The Raman profile of 5FU (solid line) can be decomposed into three major contributions, centered at ∼1714, ∼1685, and ∼1659 cm –1 , assigned to υ (C2O) , υ (C4O) , and υ (C5C6) , respectively, strengthening the hypothesis that the solvent may play a role.…”
Section: Results and Discussionmentioning
confidence: 63%
“…Fourier transform infrared spectroscopy (FTIR) gives a molecular level picture about 5-FU self-assembling nature in different DMSO-water mole fractions (Figure S7). The stretching vibrations of two −CO groups of 5-FU emerge at 1723 and 1663 cm –1 when it is present in the nonfibrillar form. , We have obtained similar stretching frequencies where no fibrils are formed. However, after fibril formation at χ DMSO ≈ 0.15, the peak value appear at 1690 cm –1 for both −CO groups, signifying that two carbonyl groups become indistinguishable as reported earlier .…”
Section: Resultssupporting
confidence: 63%
“…The six-membered heteroatom ring of uracil is planar, resembling aromatic molecules of benzene or pyridine. Due to its importance in nature and interesting biological activities, there have been many theoretical and experimental studies on uracil and its derivatives, for example, as reported in references [18,[22][23][24][25][27][28][29][30][31][32][33]. The main scientific problems analyzed were structure [26,34,35], energetics [34,36,37], vibrational [27][28][29][30][31]38] and NMR spectra [33,[39][40][41].…”
Section: Figurementioning
confidence: 99%