Document Detail

Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene.
MedLine Citation:
PMID:  23031640     Owner:  NLM     Status:  Publisher    
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.
Amal Halder; Sumanta Bhattacharya
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-8-23
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  -     ISSN:  1873-3557     ISO Abbreviation:  Spectrochim Acta A Mol Biomol Spectrosc     Publication Date:  2012 Aug 
Date Detail:
Created Date:  2012-10-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Elsevier B.V. All rights reserved.
Department of Chemistry, The University of Burdwan, Golapbag, Burdwan 713 104, India.
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