Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4-Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor
✍ Scribed by Behzad Rezaei; Neda Askarpour; Hassan Hadadzadeh
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 300 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1040-0397
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✦ Synopsis
Abstract
In this study, a highly sensitive PVC–membrane sensor based on 4‐methoxyphenylcyanamide (4‐MeOpcyd) as a neutral carrier was prepared and the specific interaction between Gd^3+^ ions and ionophore at the surface of selective polymeric membrane was calculated using the PM6/SPARKLE semiempirical method. The results of the Mopac2009 calculations show selective complexation of Gd^3+^ by 4‐MeOpcyd ligand that correlate quite well with experimental data. This membrane sensor has a linear response in the range of 1.0×10^−6^–1.0×10^−2^ M Gd^3+^ with detection limit of 6.2×10^−7^ M. This electrode was applied in potentiometric titration for determination of gadolinium and also for fluoride ions in the mouthwash samples with satisfactory results.