1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
Rent:
Rent this article for
USD
10.1063/1.3528934
/content/aip/journal/jcp/134/2/10.1063/1.3528934
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3528934

Figures

Image of FIG. 1.
FIG. 1.

Structure and atomic types employed for the three phthalocyanines studied: (a) CuPc, (b) HPc, and (c) [CuPc(SO)].

Image of FIG. 2.
FIG. 2.

Total and two-body interaction energy obtained through expressions (2) and (3).

Image of FIG. 3.
FIG. 3.

Coordinates and orientations employed in the exploration of the CuPc–HO PES.

Image of FIG. 4.
FIG. 4.

Fitted vs ab initio energy for the CuPc–HO interaction.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

Fitted vs ab initio energy for the HPc–HO interaction.

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

Cu–O (solid line) and Cu–H (dashed line) radial distribution functions for CuPc in water.

Image of FIG. 9.
FIG. 9.

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].

Image of FIG. 10.
FIG. 10.

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] .

Image of FIG. 11.
FIG. 11.

Water oxygen (red surface) and hydrogen (white surface) SDFs from the simulation of CuPc in water. (a) axial perspective and (b) equatorial perspective.

Image of FIG. 12.
FIG. 12.

Solvent SDFs-difference between the CuPc and the HPc simulations (SDF–SDF). (a) Axial perspective and (b) Equatorial perspective.

Image of FIG. 13.
FIG. 13.

Solvent SDFs-difference between the [CuPc(SO)] and the CuPc simulations (SDF –SDF). (a) Axial perspective and (b) Equatorial perspective.

Image of FIG. 14.
FIG. 14.

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.

Image of FIG. 15.
FIG. 15.

The envelopes for N1, C1, N2, C2, and axial water oxygen atoms around the copper atom for [CuPc(SO)] in water.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

Ranges and steps employed for the three variables in the exploration of the CuPc-HO PES.

Generic image for table
Table III.

Hydration energies (kcal/mol).

Loading

Article metrics loading...

/content/aip/journal/jcp/134/2/10.1063/1.3528934
2011-01-10
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/2/10.1063/1.3528934
10.1063/1.3528934
SEARCH_EXPAND_ITEM