Guolian Jin

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DFT calculations were reported for calix[4]arene derivatives [i.e., formylaminocalix[4]arene (1) and formylaminocalix[4]bis-crown-3 (2)] binding cations M(+) (Li(+), Na(+), and K(+)) and anions X(-) (F(-), Cl(-), and Br(-)) simultaneously. The B3LYP function together with the LANL2DZp basis set was used in order to obtain insights into the factors(More)
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