Designing of a fluoride selective receptor through molecular orbital engineering

► The molecular orbital engineering in the light of DFT calculations lead to the synthesis of R1. ► The R1 showed selectivity towards fluoride with absorption extending up to NIR region. ► R1 recognized fluoride in a toothpaste sample also. ► The DFT simulations correlated the selectivity in terms o...

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Veröffentlicht in:	Journal of molecular structure 2012-11, Vol.1027, p.167-174
Hauptverfasser:	Mishra, Rakesh K., Kumar, Virendra, Diwan, Uzra, Upadhyay, K.K., Roy Chowdhury, P.K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Chromogenic Computer simulation Continuums Density functional theory DFT Fluoride Fluorides HOMO–LUMO Receptors Recognition Titration UV–vis
Online-Zugang:	Volltext
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