Simple view
Full metadata view
Authors
Statistics
Solvatochromic probe in molecular solvents : implicit versus explicit solvent model
solvent effects
solvatochromic shifts
absorption spectra
solvent modeling
explicit solvent
Solvent-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.
cris.lastimport.wos | 2024-04-09T21:03:40Z | |
dc.abstract.en | Solvent-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.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.contributor.author | Eilmes, Andrzej - 127871 | pl |
dc.date.accession | 2018-12-03 | pl |
dc.date.accessioned | 2015-05-18T12:29:04Z | |
dc.date.available | 2015-05-18T12:29:04Z | |
dc.date.issued | 2014 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.number | 9 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 133 | pl |
dc.identifier.articleid | 1538 | pl |
dc.identifier.doi | 10.1007/s00214-014-1538-x | pl |
dc.identifier.eissn | 1432-2234 | pl |
dc.identifier.issn | 1432-881X | pl |
dc.identifier.project | ROD UJ / P | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/7321 | |
dc.identifier.weblink | https://link.springer.com/content/pdf/10.1007%2Fs00214-014-1538-x.pdf | pl |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa | * |
dc.rights.licence | CC-BY | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/legalcode.pl | * |
dc.share.type | inne | |
dc.subject.en | solvent effects | pl |
dc.subject.en | solvatochromic shifts | pl |
dc.subject.en | absorption spectra | pl |
dc.subject.en | solvent modeling | pl |
dc.subject.en | explicit solvent | pl |
dc.subtype | Article | pl |
dc.title | Solvatochromic probe in molecular solvents : implicit versus explicit solvent model | pl |
dc.title.journal | Theoretical Chemistry Accounts | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.
Views
23
Views per month
Views per city
Downloads
Open Access