Issue 16, 2024

Beryllium carbonyl Be(CO)n (n = 1–4) complex: a p-orbital analogy of Dewar–Chatt–Duncanson model

Abstract

Transition metal–carbonyl bonds are rationalized by M ← CO σ donation and M → CO π back donation where the d orbital of the transition metal is involved. This bonding model provided by Dewar, Chatt and Duncanson (DCD) has rationalized many transition metal–ligand bonds. The involvement of p orbital in such a DCD model can be intriguing. Alkaline earth metals with ns2np0 configuration may appear suitable as ns0np2 excitation has been recognized in many complexes. Herein, a theoretical study is presented for the Be(CO)n (n = 1–4) complex to verify this assumption. Detailed electronic structure analyses confirmed the involvement of the p orbital of beryllium in M → CO π back donation, thereby supporting the hypothesis. EDA-NOCV results reveal that the π-back donation from the central Be atom to CO ligands significantly predominates over the σ donation from the ligands for both Be(CO)3 and Be(CO)4. Our calculations reveal that Be(CO)4 is the highest carbonyl that may be experimentally detected.

Graphical abstract: Beryllium carbonyl Be(CO)n (n = 1–4) complex: a p-orbital analogy of Dewar–Chatt–Duncanson model

Supplementary files

Article information

Article type
Paper
Submitted
01 Mar 2024
Accepted
19 Mar 2024
First published
28 Mar 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 12573-12579

Beryllium carbonyl Be(CO)n (n = 1–4) complex: a p-orbital analogy of Dewar–Chatt–Duncanson model

S. K. Purkayastha, S. S. Rohman, P. Parameswaran and A. K. Guha, Phys. Chem. Chem. Phys., 2024, 26, 12573 DOI: 10.1039/D4CP00908H

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