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Article: Absolute potassium cation affinities (PCAs) in the gas phase

TitleAbsolute potassium cation affinities (PCAs) in the gas phase
Authors
KeywordsAlkali Metals
Binding Affinities
Cations
Density Function Calculations
Potassium
Issue Date2003
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistry
Citation
Chemistry - A European Journal, 2003, v. 9 n. 14, p. 3383-3396 How to Cite?
AbstractThe potassium cation affinities (PCAs) of 136 ligands (20 classes) in the gas phase were established by hybrid density functional theory calculations (B3-LYP with the 6-311 + G(3df,2p) basis set). For these 136 ligands, 70 experimental values are available for comparison. Except for five specific PCA values - those of phenylalanine, cytosine, guanine, adenine (kinetic-method measurement), and Me2SO (by high-pressure mass spectrometric equilibrium measurement) - our theoretical estimates and the experimental affinities are in excellent agreement (mean absolute deviation (MAD) of 4.5 kJ mol -1). Comparisons with previously reported theoretical PCAs are also made. The effect of substituents on the modes of binding and the PCAs of unsubstituted parent ligands are discussed. Linear relations between Li +/Na + and K + affinities suggest that for the wide range of ligands studied here, the nature of binding between the cations and a given ligand is similar, and this allows the estimation of PCAs from known Li + and/or Na + affinities. Furthermore, empirical equations relating the PCAs of ligands with their dipole moments, polarizabilities (or molecular weights), and the number of binding sites were established. Such equations offer a simple method for estimating the PCAs of ligands not included in the present study.
Persistent Identifierhttp://hdl.handle.net/10722/167820
ISSN
2015 Impact Factor: 5.771
2015 SCImago Journal Rankings: 2.323
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLau, JKCen_US
dc.contributor.authorWong, CHSen_US
dc.contributor.authorNg, PSen_US
dc.contributor.authorSiu, FMen_US
dc.contributor.authorMa, NLen_US
dc.contributor.authorTsang, CWen_US
dc.date.accessioned2012-10-08T03:11:58Z-
dc.date.available2012-10-08T03:11:58Z-
dc.date.issued2003en_US
dc.identifier.citationChemistry - A European Journal, 2003, v. 9 n. 14, p. 3383-3396en_US
dc.identifier.issn0947-6539en_US
dc.identifier.urihttp://hdl.handle.net/10722/167820-
dc.description.abstractThe potassium cation affinities (PCAs) of 136 ligands (20 classes) in the gas phase were established by hybrid density functional theory calculations (B3-LYP with the 6-311 + G(3df,2p) basis set). For these 136 ligands, 70 experimental values are available for comparison. Except for five specific PCA values - those of phenylalanine, cytosine, guanine, adenine (kinetic-method measurement), and Me2SO (by high-pressure mass spectrometric equilibrium measurement) - our theoretical estimates and the experimental affinities are in excellent agreement (mean absolute deviation (MAD) of 4.5 kJ mol -1). Comparisons with previously reported theoretical PCAs are also made. The effect of substituents on the modes of binding and the PCAs of unsubstituted parent ligands are discussed. Linear relations between Li +/Na + and K + affinities suggest that for the wide range of ligands studied here, the nature of binding between the cations and a given ligand is similar, and this allows the estimation of PCAs from known Li + and/or Na + affinities. Furthermore, empirical equations relating the PCAs of ligands with their dipole moments, polarizabilities (or molecular weights), and the number of binding sites were established. Such equations offer a simple method for estimating the PCAs of ligands not included in the present study.en_US
dc.languageengen_US
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistryen_US
dc.relation.ispartofChemistry - A European Journalen_US
dc.subjectAlkali Metalsen_US
dc.subjectBinding Affinitiesen_US
dc.subjectCationsen_US
dc.subjectDensity Function Calculationsen_US
dc.subjectPotassiumen_US
dc.titleAbsolute potassium cation affinities (PCAs) in the gas phaseen_US
dc.typeArticleen_US
dc.identifier.emailSiu, FM:fmsiu@hku.hken_US
dc.identifier.authoritySiu, FM=rp00776en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1002/chem.200204678en_US
dc.identifier.pmid12866082-
dc.identifier.scopuseid_2-s2.0-0041914550en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0041914550&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume9en_US
dc.identifier.issue14en_US
dc.identifier.spage3383en_US
dc.identifier.epage3396en_US
dc.identifier.isiWOS:000184479300022-
dc.publisher.placeGermanyen_US
dc.identifier.scopusauthoridLau, JKC=55202736700en_US
dc.identifier.scopusauthoridWong, CHS=36862845500en_US
dc.identifier.scopusauthoridNg, PS=7201377049en_US
dc.identifier.scopusauthoridSiu, FM=6701518489en_US
dc.identifier.scopusauthoridMa, NL=7103357185en_US
dc.identifier.scopusauthoridTsang, CW=7202935952en_US

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