Influence of confinement on atomic and molecular reactivity indicators in DFT

Literature Information

Publication Date 2008-01-24
DOI 10.1039/B716727J
Impact Factor 3.676
Authors

A. Borgoo, D. J. Tozer, P. Geerlings, F. De Proft


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Abstract

Spatial confinement of atoms and molecules influences electronic structures, energy spectra, and chemical reactivity. A simple potential barrier approach involving a single parameter is used to study confinement in both atoms and molecules, focusing on the reactivity of the systems through the HOMO–LUMO gap, which is linked to the global chemical hardness. Both atoms and molecules are shown to respond with an increase in hardness when confined. The results suggest that previous observations of a HOMO–LUMO gap decrease for guest molecules in zeolites cannot be assigned exclusively to electron confinement.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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