Spectroscopic and quantum chemical insights on supramolecular interaction between N-methylfulleropyrrolidine and designed porphyrins in solution

Abstract

Present letter describes self-assembly of N-methylfulleropyrrolidine (A) with a designed free-base (H2Pr) and zinc porphyrin (ZnPr) in toluene. The binding constants (K) of A-H2Pr and A-ZnPr systems are estimated to be 5.92 × 103 dm3.mol–1 and 10.05 × 103 dm3⋅mol−1, respectively. DFT calculations by B3LYP (and MO6) method(s) extend very good support in favour of the K values of the A-H2Pr and A-ZnPr systems in terms of the heat of formation, i.e., 7.40 kcal⋅mol−1 (and 6.46 kcal⋅mol−1) and −128.25 kcal⋅mol−1 (and −125.05 kcal⋅mol−1), respectively. Present investigations envisage that A may be suitably employed as fulleropyrrolidine based photochromic devices in near future.