What question did this study set out to answer?

This work aims to predict the nature of bonding in Be-B and Be-Al complexes through quantum calculations.

April 12, 2026

Theoretical Prediction of Strong Be–B and Be–Al Bonds in FBeER 3 − (E = B, Al; R = H, CH 3 , Ph) Adducts: Dative or Covalent Bonding?

PTPankaj ThakuriaCotton University ADAmit DasCotton University AGAnkur Kanti GuhaIndian Institute of Technology Guwahati

Key Points

This work aims to predict the nature of bonding in Be-B and Be-Al complexes through quantum calculations.
Conducted quantum chemical calculations to analyze bonding characters.
Evaluated bond dissociation energies and thermodynamic stability of the complexes.
Performed detailed bonding analysis to identify bonding types.
Identified stable Be → E (E = B, Al) dative bonds with high bond dissociation energies.
Demonstrated perfect 2c-2e dative bonding between Be and E.
Suggested feasibility of experimental detection in low-temperature matrices or gas phase.

Abstract

Chemical bonding lies at the heart of chemists. One such bonding is dative bonding, which explains the bonding situation in many donor-acceptor complexes. Herein, we propose a pure Be → E (E = B, Al) dative bond in a FBe- → ER3 (E = B, Al; R = H, CH3, Ph) complex based on quantum chemical calculations. The complexes are thermodynamically stable with high bond dissociation energies. Detailed bonding analysis reveals the formation of perfect 2c-2e Be → E dative bonds. The computed results indicate the possibility of their experimental detection in a low-temperature matrix or in the gas phase.

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