کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1229079 | 1495231 | 2015 | 10 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: An integrated experimental and theoretical investigation of the vibrational modes and molecular structure of a chelate, tetraaqua cysteine aluminum(III) An integrated experimental and theoretical investigation of the vibrational modes and molecular structure of a chelate, tetraaqua cysteine aluminum(III)](/preview/png/1229079.png)
• Al3+:cysteine system M:L ratios 1:1 and 1:5 were studied in aqueous solution.
• Potentiometry, Raman spectroscopy and DFT calculations were used.
• Cysteine acts as a bidentate ligand in tetraaaqua cysteine aluminum(III).
• The geometric arrangement adopted was distorted octahedral.
The complex formed by Al3+ and cysteine in aqueous solution has been studied by potentiometry, Raman spectroscopy and DFT calculations (DFT:B3LYP/6-311++G∗∗).Atomic charges, frontier molecular orbitals, electrostatic potential contour surface, electrostatic potential map and donor–acceptor second order perturbative energies were examined. The [Al(Cys)(H2O)4]2+ complex adopts a distorted octahedral geometry. Cysteine should act as a bidentate ligand through the oxygen of the carboxylate and the nitrogen of the amino group. The molecule has high HOMO–LUMO energy gap, intense intramolecular charge transfer and positive electrostatic potential.
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Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 138, 5 March 2015, Pages 424–433