Solvatochromic probe in molecular solvents : implicit versus explicit solvent model

2014
journal article
article
cris.lastimport.wos2024-04-09T21:03:40Z
dc.abstract.enSolvent-induced shifts in the absorption spectrum of N,N -diethyl-4-nitroaniline were studied by quantum-chemical methods in water, dimethylsulfoxide, acetonitrile and acetone. TDDFT methodology and sem iempirical ZINDO/S and PM6-CIS approaches were used to calculate excitation energies. Solvent effect was mod eled in implicit solvent model by different variants of the PCM approach. Classical molecular dynamics was applied to obtain solute-solvent geometries used in explicit solvent modeling. Most implicit solvent models fail to reproduce the sequence of solvatochromic shifts for four studied solvents, usually yielding too small effect for water. The best result of the PCM method was obtained with SMD atomic radii. Semiempirical quantum-chemical methods in explicit solvent model did not provide satisfactory description of solvatochromic shifts with the largest disagreement to experiment observed for water. TDDFT explicit solvent calculations performed the best in modeling of spectral shifts. Problems with reproduction of experimental data were attributed to specific interactions.pl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.contributor.authorEilmes, Andrzej - 127871 pl
dc.date.accession2018-12-03pl
dc.date.accessioned2015-05-18T12:29:04Z
dc.date.available2015-05-18T12:29:04Z
dc.date.issued2014pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number9pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume133pl
dc.identifier.articleid1538pl
dc.identifier.doi10.1007/s00214-014-1538-xpl
dc.identifier.eissn1432-2234pl
dc.identifier.issn1432-881Xpl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/7321
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs00214-014-1538-x.pdfpl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subject.ensolvent effectspl
dc.subject.ensolvatochromic shiftspl
dc.subject.enabsorption spectrapl
dc.subject.ensolvent modelingpl
dc.subject.enexplicit solventpl
dc.subtypeArticlepl
dc.titleSolvatochromic probe in molecular solvents : implicit versus explicit solvent modelpl
dc.title.journalTheoretical Chemistry Accountspl
dc.typeJournalArticlepl
dspace.entity.typePublication
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