caa a22 4500 44532760X CHVBK 20180317142726.0 cr unu---uuuuu 170323e20110601xx s 000 0 eng 10.1007/s10953-011-9695-1 doi (NATIONALLICENCE)springer-10.1007/s10953-011-9695-1 Absorption Spectrophotometric, NMR and Quantum Chemical Investigations of Ground State Non-Covalent Interactions between Fullerenes and a Designed Trihomocalix[6]arene in Solution [Elektronische Daten] [Amal Halder, Sandip Nayak, Suchitra Bhat, Subrata Chattopadhyay, Sumanta Bhattacharya] Ground state non-covalent interactions between a newly designed macrocyclic 1,3,5-trihomo calix[6]arene receptor, designated as 1, and the C60 and C70 fullerenes have been studied in toluene solutions. It was observed that the absorbances of both C60 and C70 solutions increased upon the addition of increasing concentrations of compound 1. Job's method of continuous variation established 1:1 stoichiometry for these fullerene-1 complexes. The binding constant (K) data reveal that compound 1 binds to C70 more strongly compared to C60, i.e., $K_{C60\mbox{-}\boldsymbol{1}} = 230~\mathrm{dm}^{3}{\cdot}\mathrm{mol}^{-1}$ and $K_{C70\mbox{-}\boldsymbol{1}}= 517~\mathrm{dm}^{3}{\cdot}\mathrm{mol}^{-1}$ . Proton NMR analysis provides very good support for strong binding between C70 and1. Estimations of the solvent reorganization energy (R S ) suggest that the C70-1 complex is stabilized more than the corresponding C60-1 complex, with $R_{S(C60\mbox{-}\boldsymbol{1})} = -1.970~\mathrm{eV}$ and $R_{S(C70\mbox{-}\boldsymbol{1})}= -2.300~\mathrm{eV}$ . Molecular mechanics force field method calculations established that the binding pattern of C70 towards 1 occurs in the side-on rather than end-on orientation, and that the C70-1 complex gains 5.23kJ⋅mol−1 of extra stabilization energy with this side-on geometrical arrangement. Springer Science+Business Media, LLC, 2011 Fullerenes C60 and C70 nationallicence 1,3,5-trihomo-calix[6]arene nationallicence UV-Vis spectroscopy nationallicence 1H NMR nationallicence MMMF calculations nationallicence Halder Amal Department of Chemistry, The University of Burdwan, 713 104, Golapbag, Burdwan, India aut Nayak Sandip Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut Bhat Suchitra Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut Chattopadhyay Subrata Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut Bhattacharya Sumanta Department of Chemistry, The University of Burdwan, 713 104, Golapbag, Burdwan, India aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/6(2011-06-01), 929-943 0095-9782 40:6<929 2011 40 10953 https://doi.org/10.1007/s10953-011-9695-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-011-9695-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Halder Amal Department of Chemistry, The University of Burdwan, 713 104, Golapbag, Burdwan, India aut NATIONALLICENCE 700 1- Nayak Sandip Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut NATIONALLICENCE 700 1- Bhat Suchitra Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut NATIONALLICENCE 700 1- Chattopadhyay Subrata Bio-Organic Division, Bhabha Atomic Research Centre, 400 085, Trombay, Mumbai, India aut NATIONALLICENCE 700 1- Bhattacharya Sumanta Department of Chemistry, The University of Burdwan, 713 104, Golapbag, Burdwan, India aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/6(2011-06-01), 929-943 0095-9782 40:6<929 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer