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Ashwin, Bosco Christin Maria Arputham,Chitumalla, Ramesh Kumar,Herculin Arun Baby, Arulanandu,Jang, Joonkyung,Muthu Mareeswaran, Paulpandian KLUWER ACADEMIC PUBLISHERS 2018 JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHE Vol.90 No.1
<P>The supramolecular host-guest investigation of Coumarin 460 (C460), a salient coumarin family dye molecule is studied with a noteworthy host molecule, p-sulfonatocalix[4]arene (p-SC4). The investigation is carried out by both experimental and theoretical approach. The binding affinity of C460 with p-SC4 is experimentally studied using absorption, emission, excited state lifetime and Cyclic Voltammetry methods. The binding constant is around 10(3) M- 1, which shows potent binding. The binding stoichiometry is 1:1. The binding orientations and binding energies are studied using computational simulations. The mode of binding is also established using NMR spectral techniques.</P>
Saravanan, Chokalingam,Chitumalla, Ramesh Kumar,Ashwin, Bosco Christin Maria Arputham,Senthilkumaran, Marimuthu,Suresh, Palaniswamy,Jang, Joonkyung,Muthu Mareeswaran, Paulpandian Elsevier 2018 Journal of luminescence Vol.196 No.-
<P><B>Abstract</B></P> <P>The host-guest interaction of gallic acid (GA) with p-sulfonatocalix[4]arene (p-SC4) is studied using emission and excited state lifetime techniques. The quenching effect on the emission intensity and excited state lifetime is observed upon binding. The impact of oxidation potential upon binding is studied using cyclic voltammetric technique. The structural features and the mode of binding of GA with p-SC4 is examined using <SUP>1</SUP>H NMR and rotating frame overhauser effect spectroscopy (ROESY) techniques. The binding of GA with p-SC4 has also been examined by means of density functional theory simulations. The calculated interaction energy of GA with p-SC4 (22.15kcal/mol) indicates the strong binding nature.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Formation of stable complex between GA and p-SC4 is studied in solution state. </LI> <LI> Quenching on emission intensity and lifetime of GA is observed upon addition of p-SC4. </LI> <LI> The downward potential shift is detected upon addition of GA on p-SC4 and vice versa. </LI> <LI> The <SUP>1</SUP>H NMR and ROESY spectral studies reveals that the GA is included into p-SC4. </LI> <LI> The theoretical simulations explains the intermolecular hydrogen bonding interactions between the GA and the p-SC4. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>