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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Energies of charge transfer and supramolecular interactions of some mono O-substituted calix[6]arenes with [60]fullerene by absorption spectrometric method
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Energies of charge transfer and supramolecular interactions of some mono O-substituted calix[6]arenes with [60]fullerene by absorption spectrometric method

机译：吸收光谱法研究某些单O-取代杯[6]芳烃与[60]富勒烯的电荷转移和超分子相互作用

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摘要

Equilibria for the formation of supramolecular complexes of [60]fullerene with a series of mono O-substituted calix[6]arenes, namely: (i) 37-methoxy-38,39,40,41,42-pentahydroxy-5,11,17,2 3,2 9,35-hexa(4-tert-butyl)calix [6]arene (1), (ii) 37-allyl-38,39,40,41,42pentahydroxy-5,11,17,23,29,35-hexa(4-tert-butyl)calix[6]arene (2), (iii) 37-phenacyl-38,39,40,41,42-pentahydroxy-5,11,17,23,29,35-hexa(4-tert-butyl)calix[6]arene (3), (iv) 37-ethylester-3 8,3 9,40,41,42 pentahydroxy-5,11,17,23,29,35-hexa(4-tert-butyl)calix [6]arene (4) and (v) 37-benzyl-38,39,40,41,42-pentahydroxy-5,11,17,23,29,35-hexa(4-tert-butyl)calix[6]arene (5) have been studied in CCl4 medium by absorption spectroscopic technique. The stoichiometry has been found to be 1:1 ([60]fullerene:calix[6]arene) in each case. An absorption band due to charge transfer (CT) transition is observed in each case in the visible region. The vertical ionisation potentials (I-D(v)) of all D the calix[6]arenes under study have been estimated utilising CT transition energy. The experimental I-D(v) values also yield a good estimate D of the electron affinity of [60]fullerene. The degrees of CT in the ground state of the complexes have been found to be very low (about 0.15%). Resonance energy of the complexes have been estimated. Thermodynamic parameters for the supramolecular complex formation of [60]fullerene with mono O-substituted calix[6]arene receptors are reported. It is observed that among the calix[6]arenes under the present study, only 1 and 4 form inclusion complexes with [60]fullerene. This has also been substantiated by theoretical calculation using PM3 method. Thus presence of one substituent group (of different types) on the lower rim of the calix[6]arene molecule has been shown to govern the host-guest complexation process. (C) 2004 Elsevier B.V. All rights reserved.
机译：形成[60]富勒烯与一系列单O取代的杯[6]芳烃的超分子复合物的平衡，即：（i）37-甲氧基-38,39,40,41,42-五羟基-5,11 ，17,2 3,2 9,35-六（4-叔丁基）杯[6]芳烃（1），（ii）37-烯丙基-38,39,40,41,42五羟基-5,11,17 ，23,29,35-六（4-叔丁基）杯[6]芳烃（2），（iii）37-苯甲酰基38,39,40,41,42-五羟基-5,11,17,23 ，29,35-六（4-叔丁基）杯[6]芳烃（3），（iv）37-乙酯-3 8,3 9,40,41,42五羟基-5,11,17,23， 29,35-六（4-叔丁基）杯[6]芳烃（4）和（v）37-苄基-38,39,40,41,42-五羟基-5,11,17,23,29，通过吸收光谱技术在CCl4介质中研究了35-六（4-叔丁基）杯[6]芳烃（5）。已经发现每种情况下的化学计量比为1：1（[60]富勒烯：杯[6]芳烃）。分别在可见光区域观察到由于电荷转移（CT）跃迁引起的吸收带。已利用CT跃迁能量估算了正在研究的所有D杯[6]芳烃的垂直电离能（I-D（v））。实验I-D（v）值还可以很好地估计[60]富勒烯的电子亲和力D。已发现复合物基态的CT程度非常低（约0.15％）。估计了配合物的共振能。报道了具有单O-取代的杯[6]芳烃受体的[60]富勒烯的超分子复合物形成的热力学参数。据观察，在本研究的杯[6]芳烃中，只有1和4与[60]富勒烯形成包合物。使用PM3方法进行的理论计算也证实了这一点。因此，在杯[6]芳烃分子的下边缘存在一个取代基（不同类型）已被证明可控制客体-客体的络合过程。 （C）2004 Elsevier B.V.保留所有权利。

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