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Journals / Hacettepe Journal of Biology and Chemistry / 2010 / Cilt: 38 - Sayı: 2

Vibrational and DFT studies of creatinine and its metal complexes

Sevgi Haman BAYARI
Celal BAYRAK
Pages
107–118
Publication Date
2022-10-17
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

DFT calculations, DFT-B3LYP/LANL2DZ were performed for the determination of geometrical structure and vibrational assignment for metalcomplexes.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Creatinine (2-amino-1-methyl-5H-imidazol-4-one) is an amino acid that occurs in vertebrate tissues and in urine.
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Key Findings & Data:The optimized structure of creatinine was obtained using DFT/B3LYP method with 6-311+G(d,p) and LANL2DZ basis sets.
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Conclusion & Impact:DFT calculations, DFT-B3LYP/LANL2DZ were performed for the determination of geometrical structure and vibrational assignment for metalcomplexes.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

Creatinine (2-amino-1-methyl-5H-imidazol-4-one) is an amino acid that occurs in vertebrate tissues and in urine. The mid and far infrared spectra of creatinine were recorded in the solid phase. The optimized structure of creatinine was obtained using DFT/B3LYP method with 6-311+G(d,p) and LANL2DZ basis sets. The harmonic frequencies of creatinine were calculated using DFT/B3LYP/6-311+G(d,p) method. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The creatinine-metal {cadmium [Cd(II)], zinc [Zn(II)] and mercury [Hg(II)]} halogen [chloride (Cl-) and bromide (Br-)] complexes were synthesized. DFT calculations, DFT-B3LYP/LANL2DZ were performed for the determination of geometrical structure and vibrational assignment for metalcomplexes.

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Cite This Article

BAYARI, S. H., BAYRAK, C. (2022). Vibrational and DFT studies of creatinine and its metal complexes. Hacettepe Journal of Biology and Chemistry, Cilt: 38 - Sayı: 2, 107–118. https://ajindex.com/articles/529277

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