[60]和[70]富勒烯与单O-取代杯[6]芳烃超分子配合物的溶液核磁共振研究。
Solution NMR studies of supramolecular complexes of [60]- and [70]fullerenes with mono O-substituted calix[6]arene.
作者信息
Bhattacharya Sumanta, Chattopadhyay Subrata, Nayak Sandip K, Banerjee Manas
机构信息
Department of Chemistry, The University of Burdwan, Golapbag, Burdwan 713 104, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Nov;62(1-3):729-35. doi: 10.1016/j.saa.2005.02.048.
Supramolecular complexation of [60]- and [70]fullerenes with 37-allyl-38,39,40,41,42-pentahydroxy-5,11,17,23,29,35-hexa(4-tert butyl)calix[6]arene (I) has been studied in CCl(4) medium by NMR spectrometric method. All of the complexes are found to be stable with 1:1 stoichiometry. Formation constants (K) of the above supramolecular complexes have been determined from systematic variation of NMR chemical shifts of specific protons of I in the presence of [60]- and [70]fullerenes. Trends in the K value suggest that [70]fullerene binds more strongly with I relative to [60]fullerene. Both PM3 and ab initio calculations reveal that the intermolecular interaction in the [70]fullerene/I complex proceeds through quite deep energy minima.
通过核磁共振光谱法研究了[60] - 和[70]富勒烯与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（I）在CCl₄介质中的超分子络合作用。发现所有络合物均以1:1化学计量比稳定。上述超分子络合物的形成常数（K）已通过在[60] - 和[70]富勒烯存在下I的特定质子的核磁共振化学位移的系统变化来确定。K值的趋势表明，相对于[60]富勒烯，[70]富勒烯与I的结合更强。PM3和从头算计算均表明，[70]富勒烯/I络合物中的分子间相互作用通过相当深的能量最小值进行。
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