B3H3Be ← F–: A Case of Extremely Strong Dative Bond

• 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
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
• ISSN: 1089-5639; 1520-5215; 1520-5215
• DOI: 10.1021/acs.jpca.4c02711

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, B3H3Be. Quantum chemical calculations have shown the possibility of formation of a half-sandwich complex of Be with a B3H3 2– 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.