Oxygen usually forms two single bonds with other atoms. In contrast, here we reported the neutral molecules with the planar O(C)₄-type tetracoordinate oxygen substructures. The molecules with planar tetracoordinate oxygen, as desirable targets for studying the nonclassical structures and unusual bonding features, remain an important challenge in only carbon-based groups as ligands. In this work, several neutral molecules with planar tetracoordinate oxygen atom surrounded by four carbon-based groups in the pagodane-like derivatives, have been designed out by using the “charge-compensation” and “mechanical” strategies, and studied at the B3LYP/6–311++G(3df,3pd) level of theory. The computational results show that they are all minima on the potential energy surfaces without any imaginary vibrational frequency, and unlike ptC delocalization of the oxygen 2p_z lone pair in ptO(C)₄ is no longer the principal reason for stabilizing a ptO substructure.

氧通常与其他原子形成两个单键。相反，在这里我们报道了具有平面O（C）₄的中性分子型四配位氧亚结构。具有平面四配位氧的分子，作为研究非经典结构和异常键合特征的理想目标，在仅基于碳的基团作为配体方面仍然是一项重要挑战。在这项工作中，通过使用“电荷补偿”和“机械”策略设计出了一些具有平面四配位氧原子的中性分子，它们被包围在宝塔丹状衍生物中的四个碳基上，并在B3LYP / 6–311 ++ G（3df，3pd）的理论水平。计算结果表明，它们在势能面上都是极小值，没有任何假想的振动频率，并且与ptO（C）₄中的氧2 p _z孤对的ptC离域化不同 不再是稳定ptO子结构的主要原因。