Stability and spectra of rotamers of a previously via Prato reaction prepared conjugate of dimetallofullerene La 2 @C 80 and dodecafluoro-subphthalocyanine with summary formula C 113 H 10 BF 12 La 2 N 7 O and bridging over the cage C–C bond between five- and six-membered rings are calculated. The inter-rotameric energetics is evaluated at the M06-2X/6-311G* ∼ SDD level while the entropy term with the M06-2X/3-21G ∼ SDD approach. The rotamer most-populated at room and higher temperatures has a structure in which both the nitrogen atom of the pyrrolidine ring and the dodecafluoro-subphthalocyanine moiety are inclined toward the five-membered ring belonging to the bridged-over C–C bond. The vibrational and electronic spectra are simulated and the latter spectrum agrees with the observed features. The calculated nanocarbon system is about the largest of its type computationally treated so far.

中文翻译：

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La 2 @C 80和十二氟-亚酞菁共轭物的旋转异构体：计算表征

先前通过Prato反应制备的双金属富勒烯La 2 @C 80与十二氟-亚酞菁的共轭分子式，其通式为C 113 H 10 BF 12 La 2 N 7 O的共轭物，并桥接在笼罩中的C-C键之间，五分子之间的稳定性和光谱并计算出六元环。旋转异构体间的能量学是在M06-2X / 6-311G *〜SDD水平上进行评估的，而熵项是使用M06-2X / 3-21G〜SDD方法进行评估的。在室温和更高温度下人口最多的旋转异构体具有吡咯烷环的氮原子和十二氟-亚酞菁部分的氮原子都朝着属于桥连式C-C键的五元环倾斜的结构。模拟了振动和电子光谱，后一个光谱与观察到的特征一致。