We have carried out a theoretical investigation of benzene substituted with BeO to assess stability and aromatic properties (with 1–3 BeO units in a six-membered ring); C₄H₄BeO, C₂H₂Be₂O₂, and Be₃O₃. All species retain a planar geometry. We considered both bare complexes and Be coordinated with L = CO, pyridine, PMe₃, and NHC. Coordination of a ligand to Be atoms causes increased Be–O bond distances. Aromatic character has been investigated with NICS and NICS-scan calculations, EDA analysis, as well as considering the energetics of hydrogenation. The complexes with the greatest aromatic character are C₄H₄BeO (3), and C₄H₄Be(CO), which have negative NICS(1)_zz values and minima in the NICS-scan. Coordination of two ligands to make the Be four-coordinate disrupts ring planarity and reduces aromatic character.

中文翻译：

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芳香族Be–O环的理论预测†

我们已经对被BeO取代的苯进行了理论研究，以评估其稳定性和芳香性（六元环中具有1-3个BeO单元）；C ₄ H ₄ BeO，C ₂ H ₂ Be ₂ O ₂和Be ₃ O ₃。所有种类均保留平面几何形状。我们既考虑了裸配合物，又与L = CO，吡啶，PMe ₃和NHC配位。配体与Be原子的配位会导致Be-O键距离增加。芳香特性已通过NICS和NICS扫描计算，EDA分析以及考虑到氢化的能量学进行了研究。具有最大芳香特性的配合物是C₄ H ₄ BeO（ 3）和C ₄ H ₄ Be（CO），它们在NICS扫描中具有负NICS（1） _zz值和最小值。两个配体的配位以形成四配位，会破坏环的平面性并降低芳香性。