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Dergiler / 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
Sayfa
107–118
Yayın Tarihi
2022-10-17
DOI
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DFT calculations, DFT-B3LYP/LANL2DZ were performed for the determination of geometrical structure and vibrational assignment for metalcomplexes.

📌 3 Maddede Bu Makale

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Amaç & Hipotez: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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Temel Bulgular & Veri: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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Sonuç & Katkı:DFT calculations, DFT-B3LYP/LANL2DZ were performed for the determination of geometrical structure and vibrational assignment for metalcomplexes.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri

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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Bu Makaleye Atıf Yap

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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