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Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2014 (English)In: Chinese Journal of Chemical Physics, ISSN 1674-0068, Vol. 27, no 3, 291-296 p.Article in journal (Refereed) Published
Abstract [en]

Rhodamine molecules are one of the most used dyes for applications related to Raman spectroscopy. We have systematically studied Raman spectra of Rhodamine 60, Rhodamine 123, and Rhodamine B (RhB) molecules using density functional theory. It is found that with BP86 functional the calculated Raman spectra of cationic Rhodamine molecules are in good agreement with corresponding experimental spectra in aqueous solution. It is shown that the involvement of the counter ion, chlorine, and the specific hydrogen bonds has noticeable effects on the Raman spectra of RhB that can partially explain the observed difference between Raman spectra of RhB in solution and on gold surfaces. It also indicates that an accurate description of surface enhanced Raman scattering for Rhodamine molecules on metal surface still requires to take into account the changes induced by the interfacial interactions.

Place, publisher, year, edition, pages
2014. Vol. 27, no 3, 291-296 p.
Keyword [en]
Density functional theory, Raman scattering, Rhodamine, Solvent effect
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-148634DOI: 10.1063/1674-0068/27/03/291-296ISI: 000338977300008ScopusID: 2-s2.0-84904990924OAI: diva2:736912

QC 20140811

Available from: 2014-08-11 Created: 2014-08-11 Last updated: 2014-08-11Bibliographically approved

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Ma, YongHu, Wei
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