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); C H BeO, C H Be O , and Be O . All species retain a planar geometry. We considered both bare complexes and Be coordinated with L = CO, pyridine, PMe , 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 C H BeO (3), and C H Be(CO), which have negative NICS(1) values and minima in the NICS-scan. Coordination of two ligands to make the Be four-coordinate disrupts ring planarity and reduces aromatic character.
We thank The La Trobe Institute for Molecular Science for their generous funding of this project. Generous grants of computing resources from La Trobe University, NCI (project k02) and Intersect are acknowledged. This work was also supported by an ARC Future Fellowship (JLD, FT16010007).
9p. (p. 12633-12641)
Royal Society of Chemistry
The Author reserves all moral rights over the deposited text and must be credited if any re-use occurs. Documents deposited in OPAL are the Open Access versions of outputs published elsewhere. Changes resulting from the publishing process may therefore not be reflected in this document. The final published version may be obtained via the publisher’s DOI. Please note that additional copyright and access restrictions may apply to the published version.