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Article: Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

TitleAccurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods
Authors
Issue Date2001
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2001, v. 114 n. 10, p. 4595-4606 How to Cite?
AbstractThe gas phase energy differences between six different carboxylic acids and their respective anions were calculated by the complete basis set methods and Gaussian methods. Continuum methods were also used for the calculation of the free energy differences of solvations for the acids and their anions. One of the acids was taken as a reference point and relative pKa values were calculated. The most accurate values were obtained when both the gas phase and solvation calculations were performed on the lowest energy gas phase conformers of each acid.
Persistent Identifierhttp://hdl.handle.net/10722/167702
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorToth, AMen_US
dc.contributor.authorLiptak, MDen_US
dc.contributor.authorPhillips, DLen_US
dc.contributor.authorShields, GCen_US
dc.date.accessioned2012-10-08T03:10:13Z-
dc.date.available2012-10-08T03:10:13Z-
dc.date.issued2001en_US
dc.identifier.citationJournal Of Chemical Physics, 2001, v. 114 n. 10, p. 4595-4606en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10722/167702-
dc.description.abstractThe gas phase energy differences between six different carboxylic acids and their respective anions were calculated by the complete basis set methods and Gaussian methods. Continuum methods were also used for the calculation of the free energy differences of solvations for the acids and their anions. One of the acids was taken as a reference point and relative pKa values were calculated. The most accurate values were obtained when both the gas phase and solvation calculations were performed on the lowest energy gas phase conformers of each acid.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.titleAccurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methodsen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1063/1.1337862en_US
dc.identifier.scopuseid_2-s2.0-0035825967en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0035825967&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume114en_US
dc.identifier.issue10en_US
dc.identifier.spage4595en_US
dc.identifier.epage4606en_US
dc.identifier.isiWOS:000167367800027-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridToth, AM=7202904931en_US
dc.identifier.scopusauthoridLiptak, MD=6602530994en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US
dc.identifier.scopusauthoridShields, GC=7005795386en_US

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