Aurophilic Interactions Studied by Quantum Crystallography | Zendy

Sylwia Pawlędzio | Zendy; Maura Malińska | Zendy; Florian Kleemiss | Zendy; S. Grabowsky | Zendy; Krzysztof Woźniak | Zendy

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Aurophilic Interactions Studied by Quantum Crystallography

Author(s) -

Sylwia Pawlędzio,

Maura Malińska,

Florian Kleemiss,

S. Grabowsky,

Krzysztof Woźniak

Publication year - 2022

Publication title -

inorganic chemistry

Language(s) - Uncategorized

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.1c03333

Subject(s) - chemistry , diffraction , dispersion (optics) , quantum chemical , electronic correlation , wave function , characterization (materials science) , electron , london dispersion force , crystallography , electron diffraction , quantum , molecular physics , chemical physics , quantum mechanics , molecule , optics , physics , organic chemistry , van der waals force

This is the first use of a wave-function-based crystallographic method to characterize aurophilic interactions from X-ray diffraction data. Theoretical calculations previously suggested the importance of electron correlation and dispersion forces, but no influence of relativistic corrections to the Au...Au interaction energy was found. In this study, we confirm the importance of relativistic corrections in the characterization of aurophilic interactions in addition to electron correlation and dispersion.

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