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Article: Mass spectrometric and quantum chemical determination of proton water clustering equilibria

TitleMass spectrometric and quantum chemical determination of proton water clustering equilibria
Authors
KeywordsEnthalpy
Entropy
Gas phase reaction
Hydration
Mass spectrometry
Issue Date2007
PublisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/gca
Citation
Geochimica Et Cosmochimica Acta, 2007, v. 71 n. 10, p. 2436-2447 How to Cite?
AbstractWe report on the thermochemistry of proton hydration by water in the gas phase both experimentally using high-pressure mass spectrometry (HPMS) and theoretically using multilevel G3, G3B3, CBS-Q, CBS-QB3, CBS/QCI-APNO as well as density functional theory (DFT) calculations. Gas phase hydration enthalpies and entropies for protonated water cluster equilibria with up to 7 waters (i.e., n ≤ 7H 3O +·(H 2O) n) were observed and exhibited non-monotonic behavior for successive hydration steps as well as enthalpy and entropy anomalies at higher cluster rank numbers. In particular, there is a significant jump in the stepwise enthalpies and entropies of cluster formation for n varying from 6 to 8. This behavior can be successfully interpreted using cluster geometries obtained from quantum chemical calculations by considering the number of additional hydrogen bonds formed at each hydration step and simultaneous weakening of ion-solvent interaction with increasing cluster size. The measured total hydration energy for the attachment of the first six water molecules around the hydronium ion was found to account for more than 60% of total bulk hydration free energy. © 2007 Elsevier Ltd. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/139224
ISSN
2015 Impact Factor: 4.315
2015 SCImago Journal Rankings: 3.016
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLikholyot, Aen_HK
dc.contributor.authorLemke, KHen_HK
dc.contributor.authorHovey, JKen_HK
dc.contributor.authorSeward, TMen_HK
dc.date.accessioned2011-09-23T05:47:15Z-
dc.date.available2011-09-23T05:47:15Z-
dc.date.issued2007en_HK
dc.identifier.citationGeochimica Et Cosmochimica Acta, 2007, v. 71 n. 10, p. 2436-2447en_HK
dc.identifier.issn0016-7037en_HK
dc.identifier.urihttp://hdl.handle.net/10722/139224-
dc.description.abstractWe report on the thermochemistry of proton hydration by water in the gas phase both experimentally using high-pressure mass spectrometry (HPMS) and theoretically using multilevel G3, G3B3, CBS-Q, CBS-QB3, CBS/QCI-APNO as well as density functional theory (DFT) calculations. Gas phase hydration enthalpies and entropies for protonated water cluster equilibria with up to 7 waters (i.e., n ≤ 7H 3O +·(H 2O) n) were observed and exhibited non-monotonic behavior for successive hydration steps as well as enthalpy and entropy anomalies at higher cluster rank numbers. In particular, there is a significant jump in the stepwise enthalpies and entropies of cluster formation for n varying from 6 to 8. This behavior can be successfully interpreted using cluster geometries obtained from quantum chemical calculations by considering the number of additional hydrogen bonds formed at each hydration step and simultaneous weakening of ion-solvent interaction with increasing cluster size. The measured total hydration energy for the attachment of the first six water molecules around the hydronium ion was found to account for more than 60% of total bulk hydration free energy. © 2007 Elsevier Ltd. All rights reserved.en_HK
dc.languageengen_US
dc.publisherPergamon. The Journal's web site is located at http://www.elsevier.com/locate/gcaen_HK
dc.relation.ispartofGeochimica et Cosmochimica Actaen_HK
dc.subjectEnthalpy-
dc.subjectEntropy-
dc.subjectGas phase reaction-
dc.subjectHydration-
dc.subjectMass spectrometry-
dc.titleMass spectrometric and quantum chemical determination of proton water clustering equilibriaen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0016-7037&volume=71&issue=10&spage=2436&epage=2447&date=2007&atitle=Mass+spectrometric+and+quantum+chemical+determination+of+proton+water+clustering+equilibria-
dc.identifier.emailLemke, KH:kono@hkucc.hku.hken_HK
dc.identifier.authorityLemke, KH=rp00729en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.gca.2007.02.022en_HK
dc.identifier.scopuseid_2-s2.0-34247579179en_HK
dc.identifier.hkuros195667en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34247579179&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume71en_HK
dc.identifier.issue10en_HK
dc.identifier.spage2436en_HK
dc.identifier.epage2447en_HK
dc.identifier.isiWOS:000246699600002-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridLikholyot, A=49161172500en_HK
dc.identifier.scopusauthoridLemke, KH=24168776600en_HK
dc.identifier.scopusauthoridHovey, JK=7004001467en_HK
dc.identifier.scopusauthoridSeward, TM=35332875900en_HK

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