Beryllepin, C6H6Be, and “Beryllium‐Inserted Benzenes,” C6H6Ben, n = 2–6: A Density Functional Computational Investigation

Annette A Tabares, Essene L Waters,Robert W Zoellner

HETEROATOM CHEMISTRY（2016）

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摘要

The seven-membered berylliumcontaining heterocycle beryllepin, C6H6Be, has been examined computationally at the B3LYP/6-311++G** density functional level of theory. Beryllepin is best described as a planar singlet heterocyclic conjugated triene with marginal aromatic character containing a C-Be-C moiety forced to be nonlinear (更多

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关键词

c6h6benn=,density,beryllium-inserted

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