Pawledzio, Sylwia and Malinska, Maura and Kleemiss, Florian and Grabowsky, Simon and Wozniak, Krzysztof (2022) Aurophilic Interactions Studied by Quantum Crystallography. INORGANIC CHEMISTRY, 61 (10). pp. 4235-4239. ISSN 0020-1669, 1520-510X
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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 center dot center dot center dot 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NONCOVALENT INTERACTIONS; ELECTRON-DENSITY; GOLD CHEMISTRY; CONFORMATION; ATTRACTION; COMPLEX; AU |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 16 Feb 2024 06:16 |
| Last Modified: | 16 Feb 2024 06:16 |
| URI: | https://pred.uni-regensburg.de/id/eprint/57876 |
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