کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1235397 1495269 2012 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Spectroscopic and quantum chemical investigation on non-covalent interaction in chromophore appended fullerene complexes of calix[4]arene
چکیده انگلیسی

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-C71- 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., K2–1 and K3–1 exhibit value of 4.53 × 105 dm3 mol−1 (7.95 × 105 dm3 mol−1) and 13.35 × 105 dm3 mol−1 (27.62 × 105 dm3 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 (RS) 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.

(Pictogram):3–1 (side-on orientation of 3)Figure optionsDownload as PowerPoint slideHighlights
► The present work highlights derivatized fullerene–calix[4]arene interaction.
► Binding constants of the fullerene–calix[4]arene complexes are evaluated.
► Solvent reorganization energies envisage better stabilization in toluene.
► Binding of fullerenes with calix[4]arene is demonstrated by MMMF calculations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 99, 15 December 2012, Pages 335–341
نویسندگان
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