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Accurate calculation of the p K a of trifluoroacetic acid using high-level ab initio calculations

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dc.contributor.authorNamazian, Mansoor
dc.contributor.authorZakery, Maryam
dc.contributor.authorNoorbala, Mohammad
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T22:17:13Z
dc.date.issued2008
dc.date.updated2015-12-09T08:30:57Z
dc.description.abstractThe pKa value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pKa units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion.
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/51309
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.subjectKeywords: Calculations; Continuum mechanics; Negative ions; Solvation; Gas-phase; Initio calculations; Trifluoroacetic acid; Organic acids
dc.titleAccurate calculation of the p K a of trifluoroacetic acid using high-level ab initio calculations
dc.typeJournal article
local.bibliographicCitation.issue1-3
local.bibliographicCitation.lastpage168
local.bibliographicCitation.startpage163
local.contributor.affiliationNamazian, Mansoor, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationZakery, Maryam, Yazd University
local.contributor.affiliationNoorbala, Mohammad, Yazd University
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidNamazian, Mansoor, u4352629
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030399 - Macromolecular and Materials Chemistry not elsewhere classified
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4217927xPUB221
local.identifier.citationvolume451
local.identifier.doi10.1016/j.cplett.2007.11.088
local.identifier.scopusID2-s2.0-37449017389
local.identifier.thomsonID000252538600032
local.type.statusPublished Version

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