Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine
© 2015 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 36(2015), 22 vom: 15. Aug., Seite 1655-63 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2015
|
| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article 3D-RISM-SCF method Brooker's merocyanine solvatochromism solvent effect substituent effect |
| Résumé: | © 2015 Wiley Periodicals, Inc. Solvent and substituent effects on the absorption spectra of Brooker's merocyanine (BM) are investigated using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The π-π* excitation energies are computed for BM and its derivative 2,6-di-tert-butyl (di-t-Bu) BM. The behaviors of the computed excitation energies with increasing solvent polarity are in good agreement with those of the corresponding experimental measurements. In addition, analysis of the solute-solvent interaction energies and spatial distribution functions reveals that the effects of the solvent on the absorption spectra are reduced by the steric hindrance of the t-Bu groups. Furthermore, from the difference in the solute-solvent interaction energies of BM and di-t-Bu BM, it is shown that the effect of the t-Bu substituents on the absorption spectrum is greater in high-polarity solvents |
|---|---|
| Description: | Date Completed 21.09.2015 Date Revised 16.07.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23980 |