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Year 2025, Volume: 9 Issue: 2, 77 - 95

Meriem Hafied , Mohammed Aichi

https://doi.org/10.33435/tcandtc.1501142

Abstract

References

  • [1] çöövçöbm öçdfnvlşskdöfçv
  • [2] lşlkfşlbkdç.fömkltj

Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+)

Year 2025, Volume: 9 Issue: 2, 77 - 95

Meriem Hafied , Mohammed Aichi

https://doi.org/10.33435/tcandtc.1501142

Abstract

Uric acid (UA) is a biological molecule which is susceptible to be investigated theoretically. A theoretical investigation is carried out in the gas phase and by water effect at the ground state by using density functional theory method (DFT) at the B3LYP/6-31(d) and B3LYP/ LANL2DZ levels on the structure of different chemical forms of Uric Acid (UA) and its metal complexes. Solvent effect (water) is included using the polarizable continuum model (PCM). Neutral structures (ketonic, enolic, dimeric, monohydrate) and anionic structures has been fully optimized. Furthermore, and in order to estimate the Brönsted acidity of (UA), the interaction of both enolic and ketonic forms with alkali meta cations (Li+, Na+, K+, Be++, Mg++, Ca++) was calculated in M(UA)+n complex structures. Proton acidity of (UA) and its complexes was estimated by calculating deprotonation energy (DE) and δ (ppm)11H NMR chemical shift using GIAO method. Metal cations effects on distinct N-H and O-H stretching vibrational modes of studied structures have also been examined. Further, we explored the geometry, and acidity of several uric acid transition metal complexes M(UA)2+n (M= Zn+2, Cd+2, Ag+, Cu+) in water. The complex was calculated using mixed basis set 6-31G(d) and LANL2DZ (on the transition metal).

Keywords

Keywords: Uric acid (UA) chemical forms water acidity metal complex M(UA)2+n.

References

  • [1] çöövçöbm öçdfnvlşskdöfçv
  • [2] lşlkfşlbkdç.fömkltj
There are 2 citations in total.

Details

Primary Language English
Subjects Molecular Imaging, Physical Chemistry (Other)
Journal Section Research Article
Authors

Meriem Hafied 0000-0003-2152-7576

Mohammed Aichi This is me 0000-0002-4372-6341

Early Pub Date October 23, 2024
Publication Date
Submission Date June 14, 2024
Acceptance Date September 19, 2024
Published in Issue Year 2025 Volume: 9 Issue: 2

Cite

APA Hafied, M., & Aichi, M. (n.d.). Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+). Turkish Computational and Theoretical Chemistry, 9(2), 77-95. https://doi.org/10.33435/tcandtc.1501142
AMA Hafied M, Aichi M. Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+). Turkish Comp Theo Chem (TC&TC). 9(2):77-95. doi:10.33435/tcandtc.1501142
Chicago Hafied, Meriem, and Mohammed Aichi. “Theoretical Study of Structure and Acidity of Uric Acid and Its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+)”. Turkish Computational and Theoretical Chemistry 9, no. 2 n.d.: 77-95. https://doi.org/10.33435/tcandtc.1501142.
EndNote Hafied M, Aichi M Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+). Turkish Computational and Theoretical Chemistry 9 2 77–95.
IEEE M. Hafied and M. Aichi, “Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+)”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 2, pp. 77–95, doi: 10.33435/tcandtc.1501142.
ISNAD Hafied, Meriem - Aichi, Mohammed. “Theoretical Study of Structure and Acidity of Uric Acid and Its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+)”. Turkish Computational and Theoretical Chemistry 9/2 (n.d.), 77-95. https://doi.org/10.33435/tcandtc.1501142.
JAMA Hafied M, Aichi M. Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+). Turkish Comp Theo Chem (TC&TC).;9:77–95.
MLA Hafied, Meriem and Mohammed Aichi. “Theoretical Study of Structure and Acidity of Uric Acid and Its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+)”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 2, pp. 77-95, doi:10.33435/tcandtc.1501142.
Vancouver Hafied M, Aichi M. Theoretical Study of Structure and Acidity of Uric Acid and its Metal Complexes: M(UA)+n (M= Li+, Be++, Na+, Mg++, K+, Ca++) and M(UA)2+n (M= Zn+2, Cd+2, Cu+, Ag+). Turkish Comp Theo Chem (TC&TC). 9(2):77-95.
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Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)