Computational Evaluation of N,N-Dimethylaminophenyl Methyl Ether and Crown Ether for Metal Selective Sensor Development

  • Margarita Dunina-Barkovskaya Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX 79409-1061 USA
  • D. Max Roundhill Present address at Chem. Consulting, 13325 Black Canyon Drive, Austin, TX 78729-7481 USA
  • Shahabuddin Memon National Center of Excellence in Analytical Chemistry, University of Sindh, Jamshoro-76080, Pakistan
  • M. I. Bhanger National Center of Excellence in Analytical Chemistry, University of Sindh, Jamshoro-76080, Pakistan
  • Mustafa Yilmaz Department of Chemistry, Seluk University, Konya-42031, Turkey

Abstract

The present computational study describes some representative contributions in metal selective sensor development. During the course of study, charge densities have been calculated for a series of dimethylamino methyl ether and crown ether metal complexes. For the dimethylamino methyl ether metal complexes the charges on ether oxygen and amine nitrogen have been calculated for both the free dimethylamino methyl ether and its metal complex. Similar calculations have been carried out for crown ether metal complexes and dimethylamino crown ether metal complexes. The metal ions have been chosen because they cover a wide range of charge densities as well as having strategic significance. Therefore, their extraction, separation, purification and analytical determination are of continuing importance. However, for the crown ether metal complexes the charge on the metal ion and, for the dimethylamino crown ether metal complexes, as well as the charge on metal ion and on the dimethylamino nitrogen in the complex are calculated. The change in charge on the dimethylamino nitrogen after complexation of the ether oxygen(s) is presented and discussed with respect to the combination of a crown receptor and an alkylamine reporter being an effective system for the design of a chemosensor. 

Published
Jun 1, 2007
How to Cite
DUNINA-BARKOVSKAYA, Margarita et al. Computational Evaluation of N,N-Dimethylaminophenyl Methyl Ether and Crown Ether for Metal Selective Sensor Development. Pakistan Journal of Analytical & Environmental Chemistry, [S.l.], v. 8, n. 1, p. 8, june 2007. ISSN 2221-5255. Available at: <http://pjaec.pk/index.php/pjaec/article/view/72>. Date accessed: 15 dec. 2017.