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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24297
|2 doi
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|a pubmed24n0855.xml
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|a (DE-627)NLM256626316
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|a (NLM)26786747
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Rossini, Emanuele
|e verfasserin
|4 aut
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|a Proton solvation in protic and aprotic solvents
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|c 2016
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 12.08.2016
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|a Date Revised 11.04.2016
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|a published: Print-Electronic
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|a ErratumIn: J Comput Chem. 2016 Sep 5;37(23):2163-4. - PMID 27452186
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a Protonation pattern strongly affects the properties of molecular systems. To determine protonation equilibria, proton solvation free energy, which is a central quantity in solution chemistry, needs to be known. In this study, proton affinities (PAs), electrostatic energies of solvation, and pKA values were computed in protic and aprotic solvents. The proton solvation energy in acetonitrile (MeCN), methanol (MeOH), water, and dimethyl sulfoxide (DMSO) was determined from computed and measured pKA values for a specially selected set of organic compounds. pKA values were computed with high accuracy using a combination of quantum chemical and electrostatic approaches. Quantum chemical density functional theory computations were performed evaluating PA in the gas-phase. The electrostatic contributions of solvation were computed solving the Poisson equation. The computations yield proton solvation free energies with high accuracy, which are in MeCN, MeOH, water, and DMSO -255.1, -265.9, -266.3, and -266.4 kcal/mol, respectively, where the value for water is close to the consensus value of -265.9 kcal/mol. The pKA values of MeCN, MeOH, and DMSO in water correlates well with the corresponding proton solvation energies in these liquids, indicating that the solvated proton was attached to a single solvent molecule
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|a Journal Article
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|a density functional theory computations
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|a electrostatic energy computation
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|a pKA computation
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|a protic and aprotic solvents
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|a proton affinity
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|a proton solvation
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|a Knapp, Ernst-Walter
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 12 vom: 05. Mai, Seite 1082-91
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:37
|g year:2016
|g number:12
|g day:05
|g month:05
|g pages:1082-91
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|u http://dx.doi.org/10.1002/jcc.24297
|3 Volltext
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