title: Absorption spectrophotometric, fluorescence and quantum chemical investigations on non-covalent interaction between PC₇₀BM and designed diporphyrin in solution.
abstract: Present work reports the photophysical insights on supramolecular interaction of a C₇₀ derivative, namely, [6,6]-phenyl C₇₁ butyric acid methyl ester (PC₇₀BM), with two designed diporphyrin molecules having dithiophene (1) and carbazole (2) spacer in toluene and benzonitrile. Both absorption spectrophotometric and steady state fluorescence investigations reveal efficient complexation of PC₇₀BM with 1 and 2 in both toluene and benzonitrile. The magnitude of average value of binding constant, viz., Kav, for the complexes of PC₇₀BM with 1 and 2 in toluene (benzonitrile) are estimated to be 2.185 × 10(3)dm(3)mol(-1) (3.215 × 10(3)dm(3)mol(-1)) and 10.180 × 10(3)dm(3)mol(-1) (25.405 × 10(3)dm(3)mol(-1)), respectively. Selectivity in binding for the complexation process of PC₇₀BM with 1 and 2 is estimated to be ∼4.6 and ∼7.90 as observed in toluene and benzonitrile, respectively. The complexation between PC₇₀BM and diporphyrin is well accounted by a theoretical model which takes into account the electronic subsystems of both acceptor and donor. Ab initio calculations in vacuo establish that size selective orientation pattern of PC₇₀BM towards the cavity of diporphyrin dictates the magnitude of binding and electronic structure of the PC₇₀BM/diporphyrin complexes.
authors.affiliation: Department of Chemistry, The University of Burdwan, Golapbag, Burdwan 713 104, India.
authors.forename: Anamika
authors.initials: A
authors.lastname: Ray
authors.affiliation: Bio-organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.
authors.forename: Ajoy
authors.initials: A
authors.lastname: Bauri
authors.affiliation: Department of Chemistry, The University of Burdwan, Golapbag, Burdwan 713 104, India. Electronic address: sum_9974@rediffmail.com.
authors.forename: Sumanta
authors.initials: S
authors.lastname: Bhattacharya
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry*; D020148:Butyric Acid / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents; D013050:Spectrometry, Fluorescence
chemical_list: D001555:Benzene Derivatives; D037741:Fullerenes; D011166:Porphyrins; D012997:Solvents; D020148:Butyric Acid
keywords: Binding constant; Diporphyrin; MEP calculations; PC(70)BM; Self-assembly