Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent

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S1

Supporting Information

for

Application of the Approximate 3D-RISM Molecular Solvation Theory to Acetonitrile as Solvent

Dipankar Roy1_{, Andriy Kovalenko}1,2*

1 _{Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation}

Centre for Engineering, 9211-116 Street NW, Edmonton, Alberta T6G 1H9, Canada

2_{Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9,}

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Figure S1: Total distribution function and RDFs for g(CZ–CZ) computed using the RISM-KH

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Figure S2: Total distribution function and RDFs for g(C1–C1) computed using the RISM-KH

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Figure S3: Total distribution function and RDFs for g(Nz–Nz) computed using the RISM-KH

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Figure S4: Total distribution function and RDFs for g(Nz–Cz) computed using the RISM-KH

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Figure S5: Total distribution function and RDFs for g(H–H) computed using the RISM-KH theory and the MD simulations with different force field parameters.

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Figure S6: Total distribution function and RDFs for g(N–H) computed using the RISM-KH theory and the MD simulations with different force field parameters.

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Figure S7: Total distribution function and RDFs for g(CZ–H) computed using the RISM-KH

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Figure S8: Total distribution function for g(OWater–HACN) computed using the RISM-KH theory

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Figure S9: Partial radial distribution function for g(OWater–HACN) computed using the MD

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Figure S10: Total distribution function for g(NACN–HW) computed using the RISM-KH theory

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Figure S11: Total distribution function for g(NACN–HW) computed using the RISM-KH theory

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Figure S12: Total correlation function for Ag(I)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S13: Total correlation function for Co(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S14: Total correlation function for Cu(I)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S15: Total correlation function for Eu(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S16: Total correlation function for Eu(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S17: Total correlation function for Pd(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S18: Total correlation function for Pu(III)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S19: Total correlation function for Sm(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S20: Total correlation function for U(III)⸳⸳⸳N computed using RISM-KH theory with different force field parameters.

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Figure S21: Total correlation function for Yb(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Figure S22: Total correlation function for Zn(II)⸳⸳⸳N computed using the RISM-KH theory with different force field parameters.

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Table S1. Physical properties of ACN-Water binary mixtures of different concentrations.a

Wt. %-ACN ACNb Dielectric _Const. Density _(g/cm₃₎

Density from MD Simulation (g/cm3₎ 10 0.0465 74.7 0.985 0.975 20 0.0988 70.49 0.967 0.947 30 0.158 65.8 0.939 0.916 40 0.226 60.2 0.915 0.887 50 0.305 55.7 0.891 0.863 60 0.397 50.8 0.867 0.843 70 0.506 46.5 0.844 0.820 80 0.637 43.1 0.821 0.803 90 0.798 39.41 0.800 0.786

a_{See references S1-S3 for experimental details.}b_{Mole fraction of acetonitrile.}

Table S2. Coefficients from the UC correction for the 3D-RISM-KH calculation of solvation free energy.

Force field Parameters used for Solvent

UFF UFF-UA TraPPE

a (kcal/mol-Å3₎ _0.0079 _0.0087 _0.0074

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S25 References:

S1. Kienitz, H.; Marsh, K. N. Recommended reference materials for realization of physicochemical properties. Pure Appl. Chem. 1981, 53, 1847-1862.

S2. Niazi, M. S. K.; Ali, J. Solvent effect on the dissociation of benzoic and nitrobenzoic acids in acetonitrile-water mixtures at 298 K. Bull. Chem. Soc. Jpn. 1990, 63, 3619-3624

S3. Moreau, C.; Douhéret, G. Thermodynamic and physical behaviour of water+acetonitrile mixtures. Dielectric properties. J. Chem. Thermodyn. 1976, 8, 403-410.