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dc.contributor.authorNazarski, Ryszard B.
dc.identifier.otherDOI: 10.1007/s10847-013-0298-x
dc.description.abstractSpin-lattice relaxation times, T1s, for 13C nuclei in two cations Hn1n+ (n = 1, 5)of N-(2-amino-ethyl)-cyclam (1, scorpiand) were determined by means of 13C{1H} NMR experiments in aqueous solution at pH 11.5 and 0.2. The theoretical study [modeling with OPLS-AA, B3LYP/6-31G(d) geometry optimizations, dispersion-corrected energies (DFT-D3), and DFT-GIAO predictions of the NMR chemical shifts (including an IEF-PCM simulation of hydration)] was also done for several conformers of the tautomer iso-H414+ not investigated before. The binding directions in protonated polyamino receptors necessary for efficient complexation of the nitrate anion(s) were briefly outlined, as well. All these results were discussed in terms of 'abnormal' 13C chemical shift changes found previously for the side-chain carbons of amine 1 in strongly acidic solution (HNO3). In conclusion, an earlier proposal of its association with NO3- at pH=1 was rejected. Instead, the participation of small amounts of a microspecies iso-H414+Dhydr under such conditions can be proposed.
dc.description.sponsorshipPublikacja w ramach programu Springer Open Choice/Open Access finansowanego przez Ministerstwo Nauki i Szkolnictwa Wyższego i realizowanego w ramach umowy na narodową licencję akademicką na czasopisma Springer w latach 2010-2013.pl_PL
dc.publisherSpringer Netherlandspl_PL
dc.relation.ispartofseriesJournal of Inclusion Phenomena and Macrocyclic Chemistry;Volume 78, Issue 1-4
dc.rightsUznanie autorstwa 3.0 Polska*
dc.subject‘Wrong-way’ protonation shiftpl_PL
dc.subjectAmino-pendant cyclamspl_PL
dc.subjectNMR pH-titrationpl_PL
dc.subjectProtonated polyaminespl_PL
dc.subjectNitrate receptorspl_PL
dc.subjectDipolar relaxationpl_PL
dc.subjectOPLS-AA force fieldpl_PL
dc.subjectDFT-D3 dispersion correctionpl_PL
dc.subjectOrganic Chemistrypl_PL
dc.subjectFood Sciencepl_PL
dc.titleCarbon-13 longitudinal relaxation time measurements and DFT-GIAO NMR computations for two ammonium ions of a tetraazamacrocyclic scorpiand systempl_PL
dc.contributor.authorAffiliationUniversity of Łódź, Faculty of Chemistry, Laboratory of Molecular Spectroscopypl_PL

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Uznanie autorstwa 3.0 Polska
Except where otherwise noted, this item's license is described as Uznanie autorstwa 3.0 Polska