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• W2054632022 abstract "Abstract DFT calculations are reported for a series of tin‐ and crown‐ether‐based host compounds {i.e., the trimethyl derivatives [18]‐crown‐6‐C 6 H 3 COOSn(CH 3 ) 3 and [15]‐crown‐5‐C 6 H 3 COOSn(CH 3 ) 3 } capable of binding cations and anions simultaneously. The B3LYP functional together with the 6‐31G* basis set was used for the atoms C, H, N, O, S, Na and K and the 3‐21G* basis set for Sn in order to obtain insights into the factors determining the nature of the interactions of these compounds with the neutral molecules acetone and H 2 O, the SCN − anion, and the Na + and K + cations. The interaction strength pattern with these molecules was explained by the use of a series of reactivity descriptors such as the Fukui function, hardness, local softness, and the MEP (molecular electrostatic potential). In all cases studied in this paper, the complexes with Na + were more stable than those with K + , correlating with the size of the cation and the volume available in the crown ether. Moreover, this finding is also in accordance with the greater hardness of Na + relative to K + , in combination with the hard environment of the crown ether moiety. This region was also analysed by computation of electrostatic potentials, which showed that highly negative values are associated with the inside region of the cavity of the crown, this region thus being amenable to electrophilic attack. The HSAB principle, characterising the reactive sites on the basis of local softness and the Fukui function, provided a firm explanation of the reactivity of the tin atom of the crown ether benzocarboxylate towards SCN − , acetone and water. The HSAB concept was also successfully used to explain the preference of the tin atoms in both crown ethers to bind with the nitrogen atom rather than the sulfur atom of SCN − . This result is a confirmation that the tin atoms in the compounds under consideration behave as hard atoms. Overall, these results fit remarkably well with previous experimentally measured NMR spectroscopy data and demonstrate that the interactions of this kind of molecules can be predicted and interpreted by the use of DFT calculations and DFT‐based reactivity descriptors, as well as MEP calculations. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)" @default.
• W2054632022 created "2016-06-24" @default.
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• W2054632022 date "2003-03-24" @default.
• W2054632022 modified "2023-10-12" @default.
• W2054632022 title "A DFT Study of Tin‐ and Crown‐Ether‐Based Host Molecules Capable of Binding Anions and Cations Simultaneously" @default.
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• W2054632022 doi "https://doi.org/10.1002/ejic.200390171" @default.
• W2054632022 hasPublicationYear "2003" @default.
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