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• W2983142403 abstract "Hydrophobic interactions are often explored in solution-state aggregation of molecules. However, an experimental electron density description about these interactions is still lacking. Here, we report a systematic study on the electronic nature of methyl···methyl hydrophobic interactions in a series of multicomponent crystals of biologically active molecules. Charge density models based on high-resolution X-ray diffraction allow the visualization of subtle details of electron density features in the interaction region. Our study classifies these interactions as atypical group···group interactions in contrast to σ-hole interactions, which are stabilized by the minimized electrostatic repulsion and maximized dispersion forces. For the first time, we quantified the solid-state entropic contribution from the torsional mode of the methyl groups in stabilizing these interactions by thermal motion analysis based on neutron diffraction as well as variable-temperature crystallography. The carbon atoms in methyl···methyl interactions show a unique upfield chemical shift in the 13C solid-state NMR signal." @default.
• W2983142403 created "2019-11-22" @default.
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• W2983142403 date "2019-11-07" @default.
• W2983142403 modified "2023-10-06" @default.
• W2983142403 title "Experimental Insights into the Electronic Nature, Spectral Features, and Role of Entropy in Short CH₃···CH₃ Hydrophobic Interactions" @default.
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• W2983142403 doi "https://doi.org/10.1021/acs.jpclett.9b02734" @default.
• W2983142403 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31696712" @default.
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