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A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
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10.1063/1.4805030
/content/aip/journal/jcp/138/19/10.1063/1.4805030
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4805030

Figures

Image of FIG. 1.
FIG. 1.

Comparison between experimental and predicted isotope shifts in PBEs for HCl and HF molecules (in eV), employing APMO/HF and APMO/PP2 methods. Electronic aug-cc-pVTZ and protonic DZSPDN basis sets were used.

Image of FIG. 2.
FIG. 2.

Proton affinities for primary amines (in kcal/mol), calculated at APMO/HF and APMO/PP2 levels. Electronic 6-311G and protonic DZSPDN basis sets were used.

Image of FIG. 3.
FIG. 3.

Proton affinities for terminal carboxylic acids (in kcal/mol), calculated at APMO/HF and APMO/PP2 level. Electronic 6-311G and protonic DZSPDN basis sets were used.

Image of FIG. 4.
FIG. 4.

Proton affinities for substituted amines (in kcal/mol), calculated at APMO/PP2 level. Electronic 6-311G and protonic DZSPDN basis sets were used.

Image of FIG. 5.
FIG. 5.

Proton affinities for substituted cloro-acetic acids (in kcal/mol), calculated at APMO/PP2 level. Electronic 6-311G and protonic DZSPDN basis sets were used.

Image of FIG. 6.
FIG. 6.

Proton solvation energy free energies (in kcal/mol) calculated for protonated water clusters, Δ, as a function of , employing the APMO/PP2 method. Electronic 6-311G and protonic DZSPDN basis sets were used. Values quoted in literature are included for comparison.

Tables

Generic image for table
Table I.

Comparison between experimental and predicted PBEs calculated with APMO/HF and APMO/PP2 methods and decomposition analysis for (in eV) for a set of small molecules. Electronic aug-cc-pVTZ and protonic 77 basis sets were used.

Generic image for table
Table II.

Comparison between experimental and predicted proton affinities (in eV) using APMO/HF and APMO/PP2 methods (Eq. (31) ) for a set of organic and inorganic molecules. Electronic 6-311G and protonic DZSPDN basis sets were employed.

Generic image for table
Table III.

Protonated water clusters with the Lowest Total Energy (LTE) and the Lowest Proton Binding Energy (LPBE) for = 1–7. Protons with the lowest PBEs are highlighted with green circles.

Generic image for table
Table IV.

Lowest and highest proton binding energies (PBEs) calculated for protonated water clusters with the Lowest Total Energy (LTE) and the Lowest Proton Binding Energy (LPBE) for = 1–7. Differences in total energies and lowest PBEs between LTE and LPBE structures are also included. The APMO/PP2 method, with electronic 6-311G and protonic DZSPDN basis sets, was used. All values in kcal/mol.

Generic image for table
Table V.

Thermodynamic properties: Δ, Δ, Δ, and Δ (in kcal/mol) calculated for protonated water clusters = 1–7 employing the APMO/PP2 method. Electronic 6-311G and protonic DZSPDN basis sets were used.

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/content/aip/journal/jcp/138/19/10.1063/1.4805030
2013-05-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4805030
10.1063/1.4805030
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