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- W4200106312 endingPage "7479" @default.
- W4200106312 startingPage "7479" @default.
- W4200106312 abstract "The host-guest interactions of cucurbit[7]uril (CB[7]) as host and amphetamine (AMP), methamphetamine (MET) and their enantiomeric forms (S-form and R-form) as guests were computationally investigated using density functional theory calculations with the recent D4 atomic-charge dependent dispersion corrections. The analysis of energetic, structural and electronic properties with the aid of frontier molecular orbital analysis, charge decomposition analysis (CDA), extended charge decomposition analysis (ECDA) and independent gradient model (IGM) approach allowed to characterize the host-guest interactions in the studied systems. Energetic results indicate the formation of stable non-covalent complexes where R-AMP@CB[7] and S-AMP@CB[7] are more stable thermodynamically than R-MET@CB[7] and S-MET@CB[7] in gas phase while the reverse is true in water solvent. Based on structural analysis, a recognition mechanism is proposed, which suggests that the synergistic effect of van der Waals forces, ion-dipole interactions, intermolecular charge transfer interactions and intermolecular hydrogen bonding is responsible for the stabilization of the complexes. The geometries of the complexes obtained theoretically are in good agreement with the X-ray experimental structures and indicate that the phenyl ring of amphetamine and methamphetamine is deeply buried into the cavity of CB[7] through hydrophobic interactions while the ammonium group remains outside the cavity to establish hydrogen bonds with the portal oxygen atoms of CB[7]." @default.
- W4200106312 created "2021-12-31" @default.
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- W4200106312 date "2021-12-10" @default.
- W4200106312 modified "2023-10-01" @default.
- W4200106312 title "DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties" @default.
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- W4200106312 cites W2022148362 @default.
- W4200106312 cites W2023246165 @default.
- W4200106312 cites W2023271753 @default.
- W4200106312 cites W2028046413 @default.
- W4200106312 cites W2029667189 @default.
- W4200106312 cites W2032368646 @default.
- W4200106312 cites W2039559098 @default.
- W4200106312 cites W2043672286 @default.
- W4200106312 cites W2046229956 @default.
- W4200106312 cites W2052464626 @default.
- W4200106312 cites W2059248417 @default.
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- W4200106312 cites W239922313 @default.
- W4200106312 cites W2433672055 @default.
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- W4200106312 cites W2982009856 @default.
- W4200106312 cites W3010906965 @default.
- W4200106312 cites W3011055145 @default.
- W4200106312 cites W3011647559 @default.
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- W4200106312 doi "https://doi.org/10.3390/molecules26247479" @default.
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- W4200106312 hasPublicationYear "2021" @default.
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