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- W2029005890 abstract "Based on temperature (T) dependent crystal structure data of seven organic salts, a radii-based scheme for the calculation of the van der Waals volume (V(vdw)) is analyzed. The obtained volumes (V(vdw,r), r=radius-based) are nearly T independent. An ion volume partitioning scheme is proposed by fixing the anion volumes of [Cl](-), [Br](-), [I](-), [BF(4)](-), [PF(6)](-), [OTf](-) and [NTf(2)](-). The van der Waals volumes (V(vdw,r) (+/-)) of 48 ions are established, with low standard deviations (0.2-3.6 Å(3), 0.1-4.5 % of V(vdw,r) (+/-)). The ion volumes are independent of the counterion and one crystal structure already suffices for their derivation. Correlations of the viscosity with V(vdw,r) via a Litovitz ansatz and our recently derived Arrhenius-type approach prove that these volumes are suitable for the volume-based description and prediction of IL properties. The corresponding correlation coefficient for the latter is R(2)=0.86 for 40 ILs (354 data points) in the T range of 253-373 K." @default.
- W2029005890 created "2016-06-24" @default.
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- W2029005890 date "2013-08-16" @default.
- W2029005890 modified "2023-09-26" @default.
- W2029005890 title "Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures" @default.
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- W2029005890 doi "https://doi.org/10.1002/cphc.201300659" @default.
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