四配位
自然键轨道
分子中的原子
密度泛函理论
电子定域函数
化学物理
芳香性
价(化学)
分子
价电子
单独一对
Atom(片上系统)
计算化学
从头算
化学
碳纤维
从头算量子化学方法
电子
平面的
材料科学
物理
有机化学
量子力学
嵌入式系统
计算机图形学(图像)
复合材料
复合数
计算机科学
作者
Prasenjit Das,Pratim Kumar Chattaraj
出处
期刊:Atoms
[Multidisciplinary Digital Publishing Institute]
日期:2021-09-10
卷期号:9 (3): 65-65
被引量:19
摘要
Density functional theory (DFT) was used to study the structure, stability, and bonding in some selected neutral pentaatomic systems, viz., CGa2Ge2, CAlGaGe2, and CSiGa2Ge containing planar tetracoordinate carbon. The systems are kinetically stable, as predicted from the ab initio molecular dynamics simulations. The natural bond orbital (NBO) analysis showed that strong electron donation occurs to the central planar carbon atom by the peripheral atoms in all the studied systems. From the nucleus independent chemical shift (NICS) analysis, it is shown that the systems possess both σ- and π- aromaticity. The presence of 18 valence electrons in these systems, in their neutral form, appears to be important for their stability with planar geometries rather than tetrahedral structures. The nature of bonding is understood through the adaptive natural density partitioning analysis (AdNDP), quantum theory of atoms in molecules (QTAIM) analysis, and also via Wiberg bond index (WBI) and electron localization function (ELF).
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