Density functional study of aurophilic interaction in [X(AuPH3)2+]2 (X = F, Cl, Br, I)

Literature Information

Publication Date 2009-05-08
DOI 10.1039/B821546D
Impact Factor 3.676
Authors

Hua Fang, Xiao-Gang Zhang, Shu-Guang Wang


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Abstract

Several closed-shell systems [X(AuPH3)2+]2 (X = F, Cl, Br, I) have been theoretically investigated by using density functional theory (DFT) and second order Møller–Plesset (MP2) methods in order to study the intermolecular aurophilic interaction. We studied the geometry of the structures, natural bond orbital (NBO) populations and the HOMO–LUMO gap of the title compounds. Experimental structural parameters of the title compounds were reproduced at the Xα level. The predicted experimental Au–F–Au and P–Au–F angles are 119.1 ± 0.5° and 178.4 ± 0.5°, respectively. The intermolecular aurophilic interaction energy is decomposed and analyzed. The chemical deformation electronic density is obtained to analyze the intermolecular interaction.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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