Yong Ma, Wei Hu, Xiu-neng Song, Chuan-kui Wang. Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 291-296. doi: 10.1063/1674-0068/27/03/291-296
Citation: Yong Ma, Wei Hu, Xiu-neng Song, Chuan-kui Wang. Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 291-296. doi: 10.1063/1674-0068/27/03/291-296

Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

doi: 10.1063/1674-0068/27/03/291-296
Funds:  This work is supported by China Postdoctoral Sci-ence Foundation (No.2013M541951). The Swedish Na-tional Infrastructure for Computing (SNIC) is acknowl-edged for computer time.
  • Received Date: 2013-03-15
  • Rhodamine molecules are one of the most used dyes for applications related to Raman spectroscopy. We have systematically studied Raman spectra of Rhodamine 6G, 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 moleculeson metal surface still requires to take into account the changes induced by the interfacial interactions.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

doi: 10.1063/1674-0068/27/03/291-296
Funds:  This work is supported by China Postdoctoral Sci-ence Foundation (No.2013M541951). The Swedish Na-tional Infrastructure for Computing (SNIC) is acknowl-edged for computer time.

Abstract: Rhodamine molecules are one of the most used dyes for applications related to Raman spectroscopy. We have systematically studied Raman spectra of Rhodamine 6G, 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 moleculeson metal surface still requires to take into account the changes induced by the interfacial interactions.

Yong Ma, Wei Hu, Xiu-neng Song, Chuan-kui Wang. Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 291-296. doi: 10.1063/1674-0068/27/03/291-296
Citation: Yong Ma, Wei Hu, Xiu-neng Song, Chuan-kui Wang. Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 291-296. doi: 10.1063/1674-0068/27/03/291-296

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