Das Prasenjit, Saha Ranajit, Chattaraj Pratim K
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, India.
Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, India.
J Comput Chem. 2020 Jun 30;41(17):1645-1653. doi: 10.1002/jcc.26207. Epub 2020 Apr 8.
Density functional theory (DFT) based calculations have been carried out for the endohedral encapsulation of magnesium dimer inside fullerene, that is, Mg @C . It is observed that the minimum energy structure of the Mg @C system is C symmetry. The MgMg bond distance in the Mg @C system is much shorter than that in the free Mg and Mg ion. The formation of the endohedral Mg @C system is thermochemically spontaneous in nature. The natural bond orbital (NBO) analysis showed the presence of an Mg fragment with an MgMg bond inside the C cage. The electron density descriptors have identified the covalency in the MgMg bond. A non-nuclear attractor (NNA) is present in the middle of the two Mg-atoms. The bonding interaction between the Mg and C fragments is ionic in nature and the [Mg ] and [C ] represent the bonding pattern in the Mg @C system. The designed endohedrally encapsulated system behaves as an electride.
基于密度泛函理论（DFT）对富勒烯内部镁二聚体的内包封进行了计算，即Mg@C。观察到Mg@C体系的最低能量结构具有C对称性。Mg@C体系中MgMg键的键长比自由态Mg和Mg离子中的键长短得多。内包封Mg@C体系的形成在热化学上是自发的。自然键轨道（NBO）分析表明在C笼内部存在具有MgMg键的Mg片段。电子密度描述符已确定MgMg键中的共价性。在两个Mg原子中间存在一个非核吸引子（NNA）。Mg和C片段之间的键合相互作用本质上是离子性的，且[Mg]和[C]代表了Mg@C体系中的键合模式。所设计的内包封体系表现为电子化物。
