Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4-Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor

Rezaei B.; Askarpour N.; Hadadzadeh H.

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Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4-Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor

机译：快速聚合膜传感器中4-甲氧基苯基氰酰胺与Fast（III）相互作用的实验和PM6 / SPARKLE半实证研究

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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.

机译：本研究制备了一种以4-甲氧基苯基氰酰胺（4-MeOpcyd）为中性载体的高灵敏度PVC膜传感器，并计算了选择性聚合物膜表面Gd〜（3+）离子与离子载体之间的比相互作用。使用PM6 / SPARKLE半经验方法。 Mopac2009的计算结果表明4-MeOpcyd配体对Gd〜（3+）的选择性络合与实验数据具有很好的相关性。该膜传感器的线性响应范围为1.0×10〜（-6）-1.0×10〜（-2）M Gd〜（3+），检测极限为6.2×10〜（-7）M。将该电极用于电位滴定法测定determination和漱口水样品中的氟离子，结果令人满意。

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《Electroanalysis》 |2011年第4期|共9页
作者
Rezaei B.; Askarpour N.; Hadadzadeh H.;
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正文语种 eng
中图分类电化学、电解、磁化学;
关键词
4-Methoxyphenylcyanamide; Gadolinium; Mopac2009; PM6/SPARKLE; Potentiometric membrane sensor;

机译：4-甲氧基苯基氰酰胺;G;Mopac2009;PM6 / SPARKLE;电位计膜传感器;

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1. Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4-Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor [J] . Rezaei B., Askarpour N., Hadadzadeh H. Electroanalysis . 2011,第4期

机译：快速聚合膜传感器中4-甲氧基苯基氰酰胺与Fast（III）相互作用的实验和PM6 / SPARKLE半实证研究
2. Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III) [J] . Ricardo O. Freire, Alfredo M. Simas Journal of chemical theory and computation: JCTC . 2010,第7期

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4. A Semiempirical PM6 Study of Some Aminopyrimidine Derivatives and their Interaction with an Iron Surface [C] . L. H. Mendoza-Huizar, C. H. Rios-Reyes, M. E. Palomar-Pardave MES 24: Electrochemical applications to biology, nanotechnology, and environmental engineering and materials . 2009

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机译：冠醚阳离子相互作用：热力学，动力学，结构和分离研究。 1.〜冠醚与有机铵阳离子的手性和非手性相互作用2.〜大环介导的水溶液中。（III）与镧（III）阳离子的膜分离。
6. Metal complexes as allosteric effectors of human hemoglobin: an NMR study of the interaction of the gadolinium(III) bis(m-boroxyphenylamide)diethylenetriaminepentaacetic acid complex with human oxygenated and deoxygenated hemoglobin. [O] . S Aime, G Digilio, M Fasano, 1999

机译：金属络合物作为人血红蛋白的变构效应物：NMR研究the（III）双（间-硼氧基苯基酰胺）二亚乙基三胺五乙酸络合物与人氧合和脱氧血红蛋白的相互作用。
7. Sparkle/PM3 for the modeling of europium(III), gadolinium(III), and terbium(III) complexes [O] . Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas 2009

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Experimental and PM6/SPARKLE Semiempirical Study of Interaction between 4-Methoxyphenylcyanamide and Gadolinium(III) as a Fast Polymeric Membrane Sensor

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