DFT studies of cation binding by β-cyclodextrin

2011
journal article
article
41
cris.lastimport.scopus2024-04-07T16:31:06Z
dc.abstract.enInteractions of the β-cyclodextrin (β-CD) ligand with Na+, Cu+, Mg2+, Zn2+, and Al3+ cations were investigated using density functional theory modeling. The objective of this study was to give insight into the mechanism of cation complexation. Two groups of conformers were found. The first group preserved the initial orientation of glucopyranose residues inside the β-CD ligand. The mutual orientation of glucopyranose residues was strongly affected by the cation in the second group of conformers. The system interaction energy was decomposed into electrostatic (ES), Pauli and orbital contributions using the Ziegler–Rauk energy partitioning scheme. The total electrostatic energy, i.e., the sum of ES energy and polarization energy, is the dominating term in the interaction energy. In vacuum, the complexes formed with Al3+ were found to be more stable than with di- and monocations. The vacuum stability sequence was changed in aqueous solution.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorStachowicz-Kuśnierz, Anna - 140732 pl
dc.contributor.authorStyrcz, Anna - 133984 pl
dc.contributor.authorKorchowiec, Jacek - 129106 pl
dc.contributor.authorModaressi, Alipl
dc.contributor.authorRogalski, Marekpl
dc.date.accession2019-01-02pl
dc.date.accessioned2019-01-02T11:38:32Z
dc.date.available2019-01-02T11:38:32Z
dc.date.issued2011pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.additionalBibliogr. s. 952-953. Na publikacji autorka Stachowicz-Kuśnierz Anna podpisana jako Stachowicz Anna.pl
dc.description.number4-6pl
dc.description.physical939-953pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume130pl
dc.identifier.doi10.1007/s00214-011-1014-9pl
dc.identifier.eissn1432-2234pl
dc.identifier.issn1432-881Xpl
dc.identifier.projectROD UJ / OPpl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/64648
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs00214-011-1014-9.pdfpl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa - Użycie niekomercyjne 4.0 Międzynarodowa*
dc.rights.licenceCC-BY-NC
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/legalcode.pl*
dc.share.typeinne
dc.subject.enβ-cyclodextrinpl
dc.subject.enguest-host complexespl
dc.subject.enenergy decomposition schemepl
dc.subject.ennatural orbitals for chemical valencepl
dc.subject.encation bindingpl
dc.subtypeArticlepl
dc.titleDFT studies of cation binding by β-cyclodextrinpl
dc.title.journalTheoretical Chemistry Accountspl
dc.title.volumeImamura Festschrift Issuepl
dc.typeJournalArticlepl
dspace.entity.typePublication

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