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• W2567741937 startingPage "892" @default.
• W2567741937 abstract "Anion recognitions between common anions and a novel pincer-like receptor (N,N′-bis(5-fluorobenzoyloxyethyl)urea, BFUR) were theoretically explored, particularly on geometric features of the BFUR@X (X = F–, Cl–, Br–, I–, CO32–, NO3–, and SO42–) systems at a molecular level in this work. Complex structures show that two N–H groups as a claw and two −C6F5 rings on BFUR as a pair of tweezers simultaneously interact with captured anions through cooperative double-dentate hydrogen bond and double-side anion−π interactions. The binding energies and thermodynamic information indicate that the recognitions of the seven anions by BFUR in vacuum are enthalpy-driven and entropy-opposed, which occur spontaneously. Although the binding energy ΔEcp between F– and BFUR is relatively high (289.30 kJ·mol–1), ΔEcp, ΔG, and ΔH of the recognition for CO32– and SO42– are much larger than the cases of F–, Cl–, Br–, I–, and NO3–, suggesting that BFUR is an ideal selective anion receptor for CO32– and SO42–. Additionally, energy decomposition analysis based on localized molecular orbital energy decomposition analysis (LMO-EDA) was performed; electronic properties and behaviors of the present systems were further discussed according to calculations on frontier molecular orbital, UV–vis spectra, total electrostatic potential, and visualized weak interaction regions. The present theoretical exploration of BFUR@X (X = F–, Cl–, Br–, I–, CO32–, NO3–, and SO42–) systems is fundamentally crucial to establish an anion recognition structure–property relationship upon combination of different noncovalent interactions, that is, double-dentate hydrogen bond and double-side anion−π interactions." @default.
• W2567741937 created "2017-01-13" @default.
• W2567741937 creator A5004075655 @default.
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• W2567741937 date "2017-01-23" @default.
• W2567741937 modified "2023-10-10" @default.
• W2567741937 title "Anion Recognition Based on a Combination of Double-Dentate Hydrogen Bond and Double-Side Anion−π Noncovalent Interactions" @default.
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• W2567741937 doi "https://doi.org/10.1021/acs.jpca.6b12342" @default.
• W2567741937 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28059519" @default.
• W2567741937 hasPublicationYear "2017" @default.
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