Structure and atomic types employed for the three phthalocyanines studied: (a) CuPc, (b) HPc, and (c) [CuPc(SO)].
Total and two-body interaction energy obtained through expressions (2) and (3).
Coordinates and orientations employed in the exploration of the CuPc–HO PES.
Fitted vs ab initio energy for the CuPc–HO interaction.
Isoenergetic contour for the CuPc–HO interaction for the plane z = 2 Å. The CuPc system is in the plane xy. Energy values are in kcal/mol.
Fitted vs ab initio energy for the HPc–HO interaction.
X–O radial distribution funtions (X = center of the macrocycle) for CuPc (black line), HPc (green line), and [CuPc(SO)] (red line) in water. Arrows locate the average Cu–S distances in the tetrasulphonated complex.
Cu–O (solid line) and Cu–H (dashed line) radial distribution functions for CuPc in water.
Decomposition of Cu–O global radial distribution functions for CuPc in water into three angular regions, axial region: θ ∈ [0,30], intermediate region: θ ∈ [30,60], and equatorial region: θ ∈ [60,90]. Inset shows the angular distribution function for the region [30,50].
Snapshot from the simulation CuPc in water. (a) Axial region: θ ∈ [0,30], (b) Intermediate region: θ ∈ [30,60], and (c) Equatorial region: θ ∈ [60,90] .
Water oxygen (red surface) and hydrogen (white surface) SDFs from the simulation of CuPc in water. (a) axial perspective and (b) equatorial perspective.
Solvent SDFs-difference between the CuPc and the HPc simulations (SDF–SDF). (a) Axial perspective and (b) Equatorial perspective.
Solvent SDFs-difference between the [CuPc(SO)] and the CuPc simulations (SDF –SDF). (a) Axial perspective and (b) Equatorial perspective.
Population of O–S–C–C dihedral angle of sulphonate groups linked to carbon 4 (red line) or linked to carbon 3 (black line) in the isoindol unit.
The envelopes for N1, C1, N2, C2, and axial water oxygen atoms around the copper atom for [CuPc(SO)] in water.
Optimized Cu–O distance and interaction energies for the [Cu(NH)(NH)–HO] complex at different levels of calculation. Values in parenthesis correspond to the single point CCSD interaction energies computed at optimized geometries of the different methods. Distances are in Å and energies in kcal/mol.
Ranges and steps employed for the three variables in the exploration of the CuPc-HO PES.
Hydration energies (kcal/mol).
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