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Computational study of the interaction of indole-like molecules with water and hydrogen sulfide
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10.1063/1.3643840
/content/aip/journal/jcp/135/13/10.1063/1.3643840
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3643840

Figures

Image of FIG. 1.
FIG. 1.

Aromatic molecules whose complexation with water and hydrogen sulfide has been studied in the present work.

Image of FIG. 2.
FIG. 2.

Molecular electrostatic potential for the aromatic systems studied. The MEPs are mapped onto an electron density isosurface of value 0.005. The values range from −0.025 (red) to 0.025 (blue). For X = PH, the two sides of the molecule are shown, with the PH hydrogen pointing to (right) and away from (left) the reader.

Image of FIG. 3.
FIG. 3.

Minimum energy structures found for the complexes formed with water via the π system. Distances in Å.

Image of FIG. 4.
FIG. 4.

Minimum energy structures found for the complexes formed with water located in the plane of the aromatic molecule. Distances in Å.

Image of FIG. 5.
FIG. 5.

Minimum energy structures found for the complexes formed with hydrogen sulfide via the π system presenting two S–H···π contacts (π1 structures). Distances in Å.

Image of FIG. 6.
FIG. 6.

Most stable minimum energy structures found for the complexes formed with hydrogen sulfide via the π system presenting one S–H···π contact (π2 structures). Distances in Å.

Image of FIG. 7.
FIG. 7.

Minimum energy structures of σ-type complexes with hydrogen sulfide presenting significant complexation energy. Distances in Å.

Image of FIG. 8.
FIG. 8.

SAPT(DFT) decomposition for the complexes formed with water.

Image of FIG. 9.
FIG. 9.

SAPT(DFT) decomposition for the complexes formed with hydrogen sulfide. π1 and π2 correspond to the structures in Figs. 5 and 6, respectively.

Tables

Generic image for table
Table I.

Complexation energies in kJ/mol for the structures shown in Figs. 3 and 4 as obtained with different computation methods.

Generic image for table
Table II.

Complexation energies in kJ/mol for the structures shown in Figs. 5 and 6 as obtained with different computation methods.

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/content/aip/journal/jcp/135/13/10.1063/1.3643840
2011-10-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computational study of the interaction of indole-like molecules with water and hydrogen sulfide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3643840
10.1063/1.3643840
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