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Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4‐Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor
Author(s) -
Rezaei Behzad,
Askarpour Neda,
Hadadzadeh Hassan
Publication year - 2011
Publication title -
electroanalysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.574
H-Index - 128
eISSN - 1521-4109
pISSN - 1040-0397
DOI - 10.1002/elan.201000624
Subject(s) - potentiometric titration , gadolinium , ionophore , membrane , detection limit , chemistry , ion , analytical chemistry (journal) , linear range , electrode , titration , ligand (biochemistry) , inorganic chemistry , chromatography , organic chemistry , biochemistry , receptor
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.