Jagiellonian University Repository
Solvatochromic probe in molecular solvents : implicit versus explicit solvent model
Communities & Collections
pcg.skipToMenu
Except where otherwise noted, this item's license is described as Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
Solvatochromic probe in molecular solvents : implicit versus explicit solvent model
Bibliographic description
| title: | Solvatochromic probe in molecular solvents : implicit versus explicit solvent model |
| author: | Eilmes Andrzej 
|
| journal title: | Theoretical Chemistry Accounts |
| volume: | 133 |
| issue: | 9 |
| date of publication : | 2014 |
| article ID: | 1538 |
| ISSN: |
1432-881X |
| eISSN: |
1432-2234 |
| DOI: | |
| URL: |
https://link.springer.com/content/pdf/10.1007%2Fs00214-014-1538-x.pdf |
| date accessed: |
2018-12-03 |
| language: | English |
| journal language: | English |
| abstract in English: | 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. |
| keywords in English: | solvent effects, solvatochromic shifts, absorption spectra, solvent modeling, explicit solvent |
| affiliation: | Wydział Chemii : Zakład Metod Obliczeniowych Chemii |
| type: | journal article |
| subtype: | academic paper |
Files in this item
This item appears in the following Collection(s)
Except where otherwise noted, this item's license is described as Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
Projekt „Repozytorium otwartego dostępu do dorobku naukowego i dydaktycznego UJ” współfinansowany w ramach poddziałania 2.3.1 „Cyfrowe udostępnianie zasobów nauki” Programu Operacyjnego Polska Cyfrowa z Europejskiego Funduszu Rozwoju Regionalnego i budżetu państwa na podstawie umowy o dofinansowanie nr POPC.02.03.01-00-0030/17-00
