Eu@C<sub>88</sub> Isomers: Calculated Relative Populations
Eu@C<sub>88</sub> Isomers: Calculated Relative Populations
复制标题
Eu@C<sub>88</sub> 异构体：计算的相对总体
DOI：
10.1149/2162-8777/ac9755
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发表时间：
2022
影响因子：
2.2
通讯作者：
Adamowicz Ludwik
中科院分区：
文献类型：
--
作者：
Uhlk Filip;Slanina Zden?k;Bao Lipiao;Akasaka Takeshi;Lu Xing;Adamowicz Ludwik
基于密度泛函理论和MP2计算（M06-2X/3- 21 G * SDD熵项，MP2= FU/6- 31 G * SDD或B2 PLYPD = FU/6 - 31+ G* SDD能量）的特征，计算了Eu@ C 88的三个能量最低的IPR（孤立五边形规则）异构体的相对布居.计算结果预测了三种异构体的共存，与极性溶剂萃取的结果一致，并对Eu@C2（27）-C88物种在非极性溶剂中占优势提供了可能的解释.指出了萃取溶剂和催化剂的作用。
Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@ C 88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼ SDD entropy term, and the MP2= FU/6-31G*∼ SDD or B2PLYPD= FU/6-31+ G*∼ SDD energetics). The calculations predict coexistence of three isomers, in agreement with extraction using a polar solvent, and offer a possible explanation why the Eu@ C 2 (27)-C 88 species should prevail with a non-polar solvent. Role of extraction solvents and catalysis is thus pointed out.