摘要
The present paper reports the spectroscopic investigations on non-covalent interaction of fullerenes C60 and C70 with a designed trihomocalix[6]arene (2) in toluene. UV-vis studies reveal appreciable ground state interaction between fullerenes and 2. Jobs method of continuous variation establishes 1:1 stoichiometry for fullerene-2 complexes. Binding constant (K) data reveals that 2 binds C70 more strongly compared to C60, i.e. KC60-2 = 47,540 dm3 mol鈭? and KC70-2 = 86,360 dm3 mol鈭?. Proton NMR studies provide very good support in favor of strong binding between C70 and 2. Estimation of solvent reorganization energy (RS) evokes that C70-2 complex is stabilized more compared to C60-2 complex as RS(C60-2) = 鈭?.162 eV and RS(C70-2) = 鈭?.244 eV. Semiempirical calculations at third parametric level of theory in vacuo evoke the single projection structures of the fullerene-2 complexes and interpret the stability difference between C60 and C70 complexes of 2 in terms of enthalpies of formation values.