Vibrational analysis and spectra of orotic acid

Hernanz, A.; Billes, Ferenc; Bratu, Ioan; Navarro, R.

doi:10.1002/(sici)1097-0282(2000)57:3<187::aid-bip7>3.0.co;2-6

Cited by 32 publications

(35 citation statements)

References 35 publications

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“…The optimized molecular structure of HAOA is very similar to the structure of orotic acid obtained by X-ray diffraction (Table 1) [44,45]. The HAOA molecule has a planar structure.…”

Section: Geometry Optimizationsupporting

confidence: 58%

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Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid

2006

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“…The optimized molecular structure of HAOA is very similar to the structure of orotic acid obtained by X-ray diffraction (Table 1) [44,45]. The HAOA molecule has a planar structure.…”

Section: Geometry Optimizationsupporting

confidence: 58%

“…Previous published X-ray diffraction data [44][45][46]50] about orotic acid helped us to get better inside. The optimized molecular structure of HAOA is very similar to the structure of orotic acid obtained by X-ray diffraction (Table 1) [44,45].…”

Section: Geometry Optimizationmentioning

confidence: 99%

Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid

2006

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“…48 The N1-H1, N3-H3, N5-H5 and N5-H5 0 bond distances in this compound, calculated to be about 101.9-100.5 pm, are in very good agreement with the experimental data 45 and other theoretical studies on similar compounds. 44,46 The calculated (with different methods) C4-C5 bond length belonging to the pyrimidine ring varies from 148.7 to 149.6 pm, values which are very close to the C-C single bond (154 pm). 49 This shortening of the C4-C5 bond length can be due to the -electron and to the lone pair electrons of the N5 atom delocalization.…”

Section: Geometry Optimizationmentioning

confidence: 97%

“…The very weak signal at 989 cm 1 in the IR spectrum of the ligand (absent in the IR spectra of the complexes), which was assigned to the trigonal pyrimidine ring breathing mode, 44,68 cannot be observed in the corresponding Raman spectra. The weak signal in the IR spectrum of the ligand (924 cm 1 ) and the very weak peaks at 940 and 938 cm 1 in the IR spectra of the complexes, as well as the weak/medium band at 919 cm 1 (Raman spectrum of the free ligand) and the weak signals at 933 and 934 cm 1 in the Raman spectra of the complexes, were assigned to the out-of-plane C-C and C-N bending modes.…”

Section: Vibrational Spectroscopymentioning

confidence: 97%

“…48 The next wavenumbers in the IR spectra, at 767 cm 1 for the free ligand, at 775 cm 1 for its Ce(III) complex and at 776 cm 1 for its Nd(III) complex, are blueshifted and increased in relative intensity in the Raman spectra of the complexes (763 cm 1 ) and absent in the Raman spectra of the free ligand. These vibrations were attributed to the in-plane C7-O3 bending 44,48 and NH 2 wagging modes. 68 In general, between the IR and Raman spectra of the ligand and in comparison to the similar spectra of the metal complexes, we can observe wavenumber shifts, increase and/or decrease in relative intensities and appearance and/or disappearance of several bands.…”

Section: Vibrational Spectroscopymentioning

confidence: 99%

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Theoretical and spectroscopic studies of 5‐aminoorotic acid and its new lanthanide(III) complexes

Kostova

Peica

Kiefer

2006

J Raman Spectroscopy

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The complexes of cerium(III) and neodymium(III) were synthesized by reaction of the respective inorganic salts with 5-aminoorotic acid (H 4 L) in amounts equal to the metal : ligand molar ratio of 1 : 3. The structures of the final complexes were determined by means of spectral (IR, Raman, 1 H NMR and 13 C NMR) and elemental analysis. Significant differences in the IR spectra of the complexes were observed as compared to the spectrum of the ligand. A comparative analysis of the Raman spectra of the complexes with that of the free H 4 L allowed a straightforward assignment of the vibrations of the ligand groups involved in coordination. The geometry of H 4 L was computed and optimized for the first time with the Gaussian03 program using the B3PW91/6-311++G * * , B3PW91/LANL2DZ, B3LYP/6-311++G * * and B3LYP/LANL2DZ methods. The experimental IR and Raman bands of the ligand were assigned to normal modes on the basis of DFT calculations. The vibrational analysis performed for the studied species, H 4 L and its complexes, helped to explain the vibrational behavior of the ligand vibrational modes sensitive to interaction with the lanthanides. The vibrational study gave evidence for the coordination mode of the ligand to lanthanide ions and was in agreement with the other theoretical prediction.

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New samarium(III) complex of 5‐aminoorotic acid with antioxidant activity

Kostova

Valcheva-Traykova

2015

Applied Organom Chemis

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A samarium(III) complex (SmAOA) of 5-aminoorotic acid (HAOA) was synthesized by reaction of the respective inorganic salt and ligand in a molar ratio of 1:3. The structure of the complex was determined by means of elemental analysis and UV-visible, NMR, Fourier transform infrared (FT-IR) and FT Raman spectroscopies. Significant differences in the FT-IR and FT Raman spectra of the complex were observed as compared to the spectra of the free ligand. Detailed vibrational analysis of HAOA and Sm(III)-AOA systems revealed that the binding mode in the complex was bidentate through the carboxylic oxygen atoms. The newly synthesized SmAOA showed antioxidant properties. The antioxidant activities of both HAOA and SmAOA were related to their electron donor properties.

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Vibrational analysis and spectra of orotic acid

Cited by 32 publications

References 35 publications

Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid

Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid

Theoretical and spectroscopic studies of 5‐aminoorotic acid and its new lanthanide(III) complexes

New samarium(III) complex of 5‐aminoorotic acid with antioxidant activity

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