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Theoretical predictions of aromatic Be-O rings

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journal contribution
posted on 30.04.2021, 03:44 by Jason Dutton, David Wilson
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.

Funding

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).

History

Publication Date

01/01/2018

Journal

Dalton transactions

Volume

47

Issue

36

Pagination

9p. (p. 12633-12641)

Publisher

Royal Society of Chemistry

ISSN

1477-9226

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