B 3 H 3 Be ← F - : A Case of Extremely Strong Dative Bond

Chemical bonding has attracted chemists since its inception. Dative bonding between a donor and acceptor moiety is also an important phenomenon, which results in stabilization of many chemical compounds. Herein, we show that an extremely strong dative bond is possible between a fluoride ion and a be...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (38), p.7995-8001
Main Authors: Borah, Ritam R, Deka, Rinu P, Guha, Ankur K
Format: Article
Language:English
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Summary:Chemical bonding has attracted chemists since its inception. Dative bonding between a donor and acceptor moiety is also an important phenomenon, which results in stabilization of many chemical compounds. Herein, we show that an extremely strong dative bond is possible between a fluoride ion and a beryllium center which is a part of a half-sandwich complex, B H Be. Quantum chemical calculations have shown the possibility of formation of a half-sandwich complex of Be with a B H ring. Calculations reveal that the complex is stable toward dissociation. The half-sandwich complex features a very low-lying lowest unoccupied molecular orbital (LUMO) concentrated on the Be atom, thereby indicating a Lewis acidic character of the complex. This lower-lying LUMO at the beryllium center is responsible for forming an extremely strong dative bond with the fluoride donor.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.4c02711