Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene.

The present paper describes the spectroscopic and theoretical insights on non-covalent interaction of a calix[4]arene molecule, namely, 4-iso-propyl-calix[4]arene (1) with chromophore appended fullerenes, namely, tert-butyl-(1,2-methanofullerene)-61-carboxylate (2) and [6,6]-phenyl-C(71)- butyric acid methyl ester (3) in solvents having varying polarity, viz., toluene and benzonitrile. Absorption spectrophotometric studies reveal appreciable ground state interaction between fullerenes and 1. The most fascinating feature of the present study is that 1 binds very effectively with both 2 and 3 as obtained from binding constant (K) data of such complexes; i.e., K(2-1) and K(3-1) exhibit value of 4.53 × 10(5) dm(3) mol(-1) (7.95 × 10(5) dm(3) mol(-1)) and 13.35 × 10(5) dm(3) mol(-1) (27.62 × 10(5) dm(3) mol(-1)) in toluene (benzonitrile), respectively. The effect of solvent over the complexation between fullerenes and 1 is clearly observed from the trend in the K values. Estimation of solvent reorganization energy (R(S)) evokes that both 2-1 and 3-1 complexes are stabilized more in toluene compared to benzonitrile. Molecular mechanics force field (MMMF) calculations in vacuo evoke geometrical structures of the 2-1 and 3-1 complexes and reveal interesting feature regarding binding pattern of fullerenes toward 1 in terms of heat of formation value of the respective complexes. Copyright © 2012 Elsevier B.V. All rights reserved.

Citation

Amal Halder, Sumanta Bhattacharya. Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2012 Dec;99:335-41

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PMID: 23031640

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