Complete optimization without geometry constraints and calculation of electronic properties of novel conic molecules such as $$\hbox {C}_{n}\hbox {H}_{n}\hbox {Ge}_{n}\hbox {H}_{n}$$ C n H n Ge n H n and $$\hbox {C}_{n}\hbox {Ge}_{n}\hbox {H}_{n}$$ C n Ge n H n , with $$n = 3{-}8$$ n = 3 - 8 , was carried out with density functional theory using B3LYP and PBE1PBE functionals with 6-31 $$+$$ + G(d, p) and cc-pVTZ basis sets. Calculations of formation energy showed stable and peculiar geometric and electronic properties. All carbon and germanium atoms for $$\hbox {C}_{n}\hbox {H}_{n}\hbox {Ge}_{n}\hbox {H}_{n}$$ C n H n Ge n H n compounds, which are $$\hbox {sp}^{\mathrm {3}}$$ sp 3 -hybridized, were located in the same plane. This finding contradicts the notions of hybridization known to date. For these new molecular compounds, quantum descriptors such as electrochemical potential ( $$\mu $$ μ ), chemical hardness ( $$\eta $$ η ), electrophilicity index ( $$\omega $$ ω ), dipole moment, energy gap and the shape of the molecular orbital have been calculated in addition to nucleus independent chemical shifts, polarizability and harmonic oscillator model of aromaticity which are important tools for determining the aromaticity of the studied compounds. Thus, the aim of the work is, on the one hand, to propose new stable molecular structures formed of carbon and germanium atoms, and on the other hand, to challenge our understanding of hybridization and aromaticity notion.

中文翻译：

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一种新的碳/锗圆锥结构：使用密度泛函理论的理论研究

完全优化无几何约束和计算新型圆锥分子的电子特性，例如 $$\hbox {C}_{n}\hbox {H}_{n}\hbox {Ge}_{n}\hbox {H} _{n}$$ C n H n Ge n H n 和 $$\hbox {C}_{n}\hbox {Ge}_{n}\hbox {H}_{n}$$ C n Ge n H n ，其中 $$n = 3{-}8$$ n = 3 - 8 ，使用 B3LYP 和 PBE1PBE 泛函进行密度泛函理论，6-31 $$+$$ + G(d, p) 和cc-pVTZ 基组。地层能的计算显示出稳定而奇特的几何和电子特性。$$\hbox {C}_{n}\hbox {H}_{n}\hbox {Ge}_{n}\hbox {H}_{n}$$ C n H n 的所有碳原子和锗原子$$\hbox {sp}^{\mathrm {3}}$$ sp 3 杂化的Gen H n 化合物位于同一平面。这一发现与迄今为止已知的杂交概念相矛盾。对于这些新的分子化合物，量子描述符，如电化学势（$\mu $$ μ ）、化学硬度（ $$\eta $$ η ）、亲电指数（ $$\omega $$ ω ）、偶极矩、能隙和形状除了核独立化学位移、极化率和芳香性谐振子模型之外，还计算了分子轨道，这些是确定研究化合物芳香性的重要工具。因此，这项工作的目的一方面是提出由碳原子和锗原子形成的新的稳定分子结构，另一方面是挑战我们对杂化和芳香性概念的理解。除了核独立化学位移、极化率和芳香性谐振子模型之外，还计算了分子轨道的能隙和形状，这些是确定研究化合物芳香性的重要工具。因此，这项工作的目的一方面是提出由碳原子和锗原子形成的新的稳定分子结构，另一方面是挑战我们对杂化和芳香性概念的理解。除了核独立化学位移、极化率和芳香性谐振子模型之外，还计算了分子轨道的能隙和形状，这些是确定所研究化合物的芳香性的重要工具。因此，这项工作的目的一方面是提出由碳原子和锗原子形成的新的稳定分子结构，另一方面是挑战我们对杂化和芳香性概念的理解。