TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions : explicit solvent model

2010
journal article
article
13
cris.lastimport.scopus2024-04-07T15:25:41Z
dc.abstract.enTransition energies for a ketocyanine dye and its complexes with Li+ and Mg2+ ions with an implicit solvent have been studied. Molecular Dynamics simulations have been used to prepare structures of the dye in acetonitrle solution of lithium or magnesium perchlorate. TDDFT methodology has been used to calculate the transition energies for dye and dye-ion complexes solvated by an increasing number of acetonitrile molecules. Results have been compared to the predictions of the continuous solvation model. Evolution of the spectrum with the number of explicit solvent molecules has been observed and the solvent-induced shifts have been determined. It has been found that the explicit solvation model may predict sequence of transitions and their parentage different than that resulting from implicit solvation. Effect of the perchlorate counterion for the dye-cation spectrum has been also analyzed.pl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.date.accession2019-03-29pl
dc.date.accessioned2019-03-29T12:04:18Z
dc.date.available2019-03-29T12:04:18Z
dc.date.issued2010pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.additionalBibliogr. s. 750.pl
dc.description.number5-6pl
dc.description.physical743-750pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume127pl
dc.identifier.doi10.1007/s00214-010-0791-xpl
dc.identifier.eissn1432-2234pl
dc.identifier.issn1432-881Xpl
dc.identifier.projectROD UJ / OPpl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/71834
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs00214-010-0791-x.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.enTDDFTpl
dc.subject.enexplicit solvationpl
dc.subject.enion complexationpl
dc.subject.enketocyanine dyepl
dc.subject.enabsorption spectrumpl
dc.subtypeArticlepl
dc.titleTDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions : explicit solvent modelpl
dc.title.journalTheoretical Chemistry Accountspl
dc.typeJournalArticlepl
dspace.entity.typePublication
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