Theoretical Study of Uric Acid and its Ions in Aqueous Solution

Chong, Delano P.

doi:10.4172/jtco.1000104

Cited by 19 publications

(39 citation statements)

References 40 publications

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“…L-Valine is a non polar α amino acid also named as 2-amino-3methylbutanoic acid which is one of 20 proteinnogenic amino acids [1]. L-Valine is an essential amino acid; hence it must be ingested, usually as a component of proteins.…”

Section: Introductionmentioning

confidence: 99%

“…Bulk crystals of amino acids have physical properties, which makes them ideal candidates for nonlinear optical devices. In particular, optically amino acids posses' wide optical transparency ranges in UV-Visible spectral region, favorable hardness due to their zwitterionic nature and large hyperpolarizability [4][5][6]. In order to establish the electrical and optical properties of the L-Valine, it is very important that, the vibrational, magnetic resonance and UV-Visible spectroscopic study to be carried out.…”

Section: Introductionmentioning

confidence: 99%

“…In order to establish the electrical and optical properties of the L-Valine, it is very important that, the vibrational, magnetic resonance and UV-Visible spectroscopic study to be carried out. There were some previous works have been reported [7,8] on L-Valine complexes using FT-IR and FT-Raman spectral studies. In this work, the FT-IR, FT-Raman, 1 H and 13 C NMR, Frontier molecular studies and Kubo gap analysis have been carried out on L-Valine.…”

Section: Introductionmentioning

confidence: 99%

“…There were some previous works have been reported [7,8] on L-Valine complexes using FT-IR and FT-Raman spectral studies. In this work, the FT-IR, FT-Raman, 1 H and 13 C NMR, Frontier molecular studies and Kubo gap analysis have been carried out on L-Valine.…”

Section: Introductionmentioning

confidence: 99%

“…All these calculations are performed using GAUSSIAN 09W [9] program package on Pentium IV processor in personal computer. In DFT methods; Becke's three parameter hybrids function combined with the Lee-Yang-Parr correlation function (B3LYP) [10,11], Becke's three parameter exact exchange-function (B3) [12] combined with gradient-corrected correlational functional of Lee, Yang and Parr (LYP) [13,14] and Perdew and Wang (PW91) [15,16] predict the best results for molecular geometry and vibrational frequencies for moderately larger molecules. The calculated frequencies are scaled down to yield the coherent with the observed frequencies.…”

Section: Introductionmentioning

confidence: 99%

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Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

Ebenezar¹

2014

J Theor Comput Sci

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The compound L-Valine is purchased from Sigma-Aldrich Chemicals, USA, which is of spectroscopic grade and hence used for recording the spectra as such without any further purification. The FT-IR spectrum of the compound is recorded in Bruker IFS 66V spectrometer in the range of 4000-400 cm −1. The spectral resolution is ± 2 cm −1. The FT-Raman spectrum of L-Valine is also recorded in the same instrument with FRA 106 Raman module equipped with Nd:YAG laser source operating at 1.064 µm line widths with 200 mW power. The spectra are recorded in the range of 4000-100 cm −1 with scanning speed of 30 cm −1 min −1 of spectral width 2 cm −1. The frequencies of all sharp bands are accurate to ±1 cm −1. The 13 C NMR spectrum is recorded by Spin solve high resolution bench top FT-NMR Spectrometer. The operating frequency: 42.5 MHz Proton with Resolution: 50% line width, <25 ppb (1 Hz) in Sensitivity is greater than 10000:1.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

Ebenezar¹

2014

J Theor Comput Sci

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Theoretical Study of Structures and Spectra of Small Anticancer Drugs: Fluorouracil, Hydroxyurea, and Tirapazamine

Chong

2015

J Chinese Chemical Soc

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The structures and spectra of anticancer drug molecules fluorouracil, hydroxyurea, and tirapazamine are studied with ab initio methods and density functional theory. We optimize the geometry of the three molecules in gas phase and compute the vibrational spectra, dipole moments, and static dipole polarizabilities. Based on the coupled cluster method with single and double excitations (CCSD) results as standard for comparison for the geometry of fluorouracil and hydroxyurea, we conclude that third‐order Moeller‐Plesset perturbation (MP3) theory is more reliable than its second‐order shortcut (MP2) or the popular method in density functional theory known as Becke three‐parameter Lee‐Yang‐Parr exchange‐correlation functional (B3LYP). Using the best methods based on past experience, we also calculate the vertical ionization energies of both valence and core electrons. Most of the results are new predictions, while others compare well with previous calculations and with available experimental data. On the other hand, the absorption spectra of the aqueous solution of three title molecules are studied with time‐dependent DFT using the polarizable continuum model in conjunction with the nonequilibrium solvation method. Out of over 30 exchange‐correlation functions/models, five are found to be more reliable than the others when compared with the observed UV/visible spectra of fluorouracil and tirapazmine.

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Development and validation of an ion chromatography‐ultraviolet method for determination of uric acid in the delactosed permeate

Tian

Ormond²,

Saini

et al. 2023

Separation Science Plus

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In this study, we developed and validated a new analytical method for the quantitative evaluation of uric acid in delactosed permeate using ion chromatography coupled with an ultraviolet detector. Uric acid was extracted from delactosed permeate samples by diluted hydroxide solution at room temperature. The separation was carried out on a high‐capacity anion‐exchange column by isocratic elution with 50 mM potassium hydroxide. Uric acid was detected at 295 nm. The results from this study demonstrate that the new ion chromatography‐ultraviolet method facilitates both the resolution and the detection of uric acid and provides a highly accurate and sensitive determination of uric acid in delactosed permeate samples with minimal sample preparation effort. The new method provided an excellent range of analyte response linearity in the 2.5–255.6 ng range with R2 > 0.99. The limit of detection for uric acid obtained was 0.04 mg/kg in 1 mM sodium hydroxide. Intraday and interday variabilities were less than 3%, and the mean recoveries (%) of the uric acid spiked in two types of delactosed permeate were between 100.4% and 103.9%. This method was successfully applied to determine uric acid amounts in ten delactosed permeate samples.

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Theoretical Study of Uric Acid and its Ions in Aqueous Solution

Cited by 19 publications

References 40 publications

Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

Theoretical Study of Structures and Spectra of Small Anticancer Drugs: Fluorouracil, Hydroxyurea, and Tirapazamine

Development and validation of an ion chromatography‐ultraviolet method for determination of uric acid in the delactosed permeate

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