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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >CAl _2Be _3 ~(2-) and its salt complex LiCAl _2Be _3 ~-: Anionic global minima with planar pentacoordinate carbon
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CAl _2Be _3 ~(2-) and its salt complex LiCAl _2Be _3 ~-: Anionic global minima with planar pentacoordinate carbon

机译：CAl _2Be _3〜（2-）及其盐配合物LiCAl _2Be _3〜-：具有平面五配位碳的阴离子整体极小值

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摘要

Following the isoelectronic relationship in global minima planar pentacoordinate carbon (ppC) species (cationic CAl _5 ~+, neutral CAl _4Be, and monoanionic CAl _3Be _2 ~-), we designed a dianionic ppC species C _(2v) CAl _2Be _3 ~(2-) (1a) and its salt complex C _(2v) LiCAl _2Be _3 ~- (2a) in this work. In combination with DFT and high-level ab initio calculations (CCSD(T)), the extensive exploration on their potential energy surfaces indicates that they are the global minima. Their kinetic stability was proved by two sets of 100 ps ab initio Born-Oppenheimer molecular dynamic simulations at the B3LYP/6-31+G(d) level. The detailed analyses indicate that the introduction of Li ~+ into 1a only influences the electrovalent bonding (through changing of the charge distribution) and the δ aromaticity (through changing of the in-plane ring current), while the structures, the bonding properties, the π aromaticity, and so forth are almost unchanged. Nevertheless, the MO energy levels, the HOMO-LUMO gaps, and the values of vertical detachment energies (VDEs) all verify that the lithiation significantly improves the stability. We think the ppC dianion 1a is possible to detect directly in the gas-phase experiments, but it can be detected as its salt complex 2a more easily.
机译：遵循全局最小平面五配位碳（ppC）物种（阳离子CAl _5〜+，中性CAl _4Be和单阴离子CAl _3Be _2〜-）中的等电子关系，我们设计了一个阴离子Ppp物种C _（2v）CAl _2Be _3〜（ 2-）（1a）及其盐配合物C _（2v）LiCAl _2Be _3〜-（2a）。结合DFT和高级从头计算（CCSD（T）），对其势能面的广泛探索表明它们是全局最小值。在B3LYP / 6-31 + G（d）水平上，通过两组100 ps从头开始的Born-Oppenheimer分子动力学模拟证明了它们的动力学稳定性。详细的分析表明，将Li〜+引入1a仅影响电价键合（通过改变电荷分布）和δ芳香性（通过改变面内环电流），而结构，键合特性， π芳香度等几乎不变。尽管如此，MO能级，HOMO-LUMO间隙以及垂直分离能（VDE）的值均证明锂化显着提高了稳定性。我们认为ppC阴离子1a可以在气相实验中直接检测，但可以更容易地将其作为盐配合物2a进行检测。

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