Colherinhas Guilherme, Fileti Eudes Eterno, Malaspina Thaciana
Departamento de Física - CEPAE and Instituto de Física, Universidade Federal de Goiás, Goiânia, GO, 74690-900, Brazil.
Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, São José dos Campos, SP, 12231-280, Brazil.
J Mol Model. 2018 Jun 29;24(7):181. doi: 10.1007/s00894-018-3719-3.
Magnetic shielding constants for an isolated fullerene C, cucurbituril CB[9], and the host-guest complex C@CB[9] were calculated as a function of separation of the monomers. Our results in the gas phase and water indicate a significant variation of the magnetic properties for all atoms of the monomers in the complex and after liberation of fullerene C from the interior of the CB[9] cavity. The interaction between the two monomers results in a charge transfer that collaborates with a redistribution of electron density to deshield the monomers. Graphical Abstract NMR spectroscopy alteration on C@CB[9] host-guest mutual interactionsᅟ.
计算了孤立富勒烯C、葫芦脲CB[9]以及主客体复合物C@CB[9]的磁屏蔽常数与单体间距的函数关系。我们在气相和水中的结果表明，复合物中单体的所有原子以及富勒烯C从CB[9]腔内释放后，其磁性质存在显著变化。两种单体之间的相互作用导致电荷转移，这与电子密度的重新分布协同作用，使单体去屏蔽。图形摘要：C@CB[9]主客体相互作用的核磁共振光谱变化。
