Luis Rincon, Valeria Bedoya, Luis E. Seijas, Vladimir Rodríguez, Cesar Zambrano and F. Javier Torres
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Exploring the bonding in alkaline earth halides AeX− (Ae = Be–Ba, X = F–I) from Fermi hole localization and QTAIM perspectives†
A theoretical description of various [AeX]− (Ae = Be–Ba, X = F–I) systems, some of which have been reported in the literature to bear an unusual quadruple bond between the metal and the halogen, is provided based on both (i) the localization of the Fermi hole and (ii) the topological analysis of the one-electron density. Insights into the bond order of various [AeX]− systems are inferred on the basis of the number of electrons localized in the bond basin, the topology of the Fermi hole information computed along the bond axis, and the delocalization index. The results suggest that the [AeX]− molecules present a bond with attributes closer to a classical dative bond than to a multiple one, being characterized by large stabilization due to the electrostatic interaction between the polarized metal and the halogen anion. The provided interpretation is supported by means of a comparison with the [Re2Cl8]2− complex considered as a prototype of quadruple bonds.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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