A comparison of metallophilic attraction in (X–M–PH3)2 (M = Cu, Ag, Au; X = H, Cl)

Literature Information

Publication Date 2002-02-14
DOI 10.1039/B110624D
Impact Factor 3.676
Authors

Lilia Magnko, Marcus Schweizer, Guntram Rauhut, Martin Schütz, Hermann Stoll, Hans-Joachim Werner


View Original

Abstract

Energy partitioning schemes have been used to investigate the metallophilic attraction between gold, silver and copper atoms in model dimers of H–M–PH3 and Cl–M–PH3 type. Attraction between the monomers is found to be largest for M = Au, but the reduction from Au to Ag (Cu) is not more than 10–20% (25–35%). Equilibrium M–M distances, re(M–M), decrease by 0.2–0.3 Å from Au to Cu, and by 0.1–0.2 Å from Cl to H. An analysis of the intermolecular interaction energy shows that at re(M–M) dispersive and non-dispersive components are about equally important for all systems considered. However, the contribution due to metal nd–nd interaction falls drastically from 43% (35%) for Au, over 30% (27%) for Ag, to 18% (13%) for Cu in the H (Cl) compounds.

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DOI: 10.1039/D0OB90033H

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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