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Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach
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10.1063/1.3436516
/content/aip/journal/jcp/132/23/10.1063/1.3436516
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3436516

Figures

Image of FIG. 1.
FIG. 1.

The molecular structure of PB.

Image of FIG. 2.
FIG. 2.

(a) Solute-all-atoms and solvent center of mass rdf and other atom-atom rdfs, and (b) Time evolution of the number of solvent molecules in the different solvation shells.

Image of FIG. 3.
FIG. 3.

Snapshots of PB in first, second, third, and fourth solvation shells.

Image of FIG. 4.
FIG. 4.

(a) LUMO and (b) HOMO molecular orbital for PB-shell supermolecular system.

Image of FIG. 5.
FIG. 5.

The distribution of excitation energies for PB in gas phase and in water.

Image of FIG. 6.
FIG. 6.

Instantaneous and N-points average of first excitation energy calculated for PB in gas phase and in water.

Tables

Generic image for table
Table I.

Average excitation energies and solvatochromic shift obtained using the different computational models described in this paper.

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/content/aip/journal/jcp/132/23/10.1063/1.3436516
2010-06-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3436516
10.1063/1.3436516
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