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Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20-nAln heterofullerene analogous (n = 1–5) using DFT
Journal of Physical Organic Chemistry ( IF 1.8 ) Pub Date : 2021-04-12 , DOI: 10.1002/poc.4198
Akbar Hassanpour 1 , Parvaneh Delir Kheirollahi Nezhad 2 , Akram Hosseinian 3 , Abdolghaffar Ebadi 4 , Sheida Ahmadi 2 , Saeideh Ebrahimiasl 5, 6
Affiliation  

In this computational inspection, influences of substituted aluminum(s) on the vibrational frequency, infrared (IR) spectroscopy, atomic polar tensor (APT) charge, and electrostatic potential (ESP) map, along with atoms in molecules (AIM) analysis of C20 fullerene and its C20-nAln derivatives (where n = 1–5) are investigated using B3LYP/6-311 + G*, B3LYP/6-311++G**, M06-2X/6-311++G**, B3PW91/6-311 + G*, and B3LYP/AUG-cc-pVTZ. IR spectroscopy emerges that exclusive of C15Al5, the other optimized structures are global minimum without imaginary frequency. Substituting C20 to C20-nAln heterofullerenes leads to higher APT charge distribution upon surfaces of heterofullerenes than unsubstituted species. Accordingly, the highest negative and positive APT charges on carbon and aluminum atoms of C15Al5 suggest that these sites can be attacked more readily by electrophilic and nucleophilic regents, that is, may act as the Lewis acid or Lewis base centers. This species is including five alternative aluminum heteroatoms in equatorial position and can be suitable hydrogen storage. AIM analysis of the studied C20-nAln derivatives implies the highest ρ(r) of 0.083 a.u., the highest negative ∇2ρ(r) of −0.084 and −0.085 a.u. and the highest positive G(r)/V(r) of 4.86 and 4.69 a.u. at bond critical point of CAl bond with the strongest covalent property in the most stable C19Al1 and C17Al3 species, respectively, between studied structures.

中文翻译:

使用 DFT 表征 C20 及其 C20-nAln 异质富勒烯类似物(n = 1-5)的 IR 光谱、APT 电荷、ESP 图和 AIM 分析

在此计算检查中,取代铝对振动频率、红外 (IR) 光谱、原子极性张量 (APT) 电荷和静电势 (ESP) 图的影响,以及 C 的分子中原子 (AIM) 分析使用 B3LYP/6-311 + G*、B3LYP/6-311++G**、M06-2X/6-311+ 研究20富勒烯及其 C 20-n Al n衍生物(其中n = 1–5) +G**、B3PW91/6-311 + G* 和 B3LYP/AUG-cc-pVTZ。红外光谱显示,除C 15 Al 5 外,其他优化结构在没有虚频的情况下为全局最小值。将C 20置换为C 20-n Al n杂富勒烯导致杂富勒烯表面上的 APT 电荷分布高于未取代的物种。因此,C 15 Al 5 的碳和铝原子上的最高负和正 APT 电荷表明这些位点更容易受到亲电和亲核试剂的攻击,即可以充当路易斯酸或路易斯碱中心。该物种在赤道位置包括五个替代铝杂原子,可以适合储氢。所研究的 C 20-n Al n衍生物的AIM 分析意味着最高的ρ (r) 为 0.083 au .,最高的负 ∇ 2 ρ (r) 为 -0.084 和 -0.085 au. 以及 4.86 和 4.69 au的最高正 G(r)/V(r) 。在 C Al 键的键临界点,在最稳定的 C 19 Al 1和 C 17 Al 3物种中,分别具有最强的共价性质,在所研究的结构之间。
更新日期:2021-06-04
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