Academic Journal
Multiconfigurational Calculations and Experimental Resonant Raman/SERRS of a Donor–Acceptor Thiadiazole Dye
| العنوان: | Multiconfigurational Calculations and Experimental Resonant Raman/SERRS of a Donor–Acceptor Thiadiazole Dye |
|---|---|
| المؤلفون: | Adalberto V. Sanches de Araújo, Clara J. Rangel, Rômulo A. Ando |
| سنة النشر: | 2023 |
| مصطلحات موضوعية: | Biophysics, Biochemistry, Cell Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, π → π, varying excitation energy, distinct enhancement patterns, internal ct character, chemical enhancement mechanism, sers spectra observed, experimental resonant raman, resonant sers spectra, 1 , sers spectra indicating, resonant raman, internal ct, chemical mechanism, experimental methods, c <, >]- 1, simulated spectra, results indicate, resonance conditions, multiconfigurational xms, multiconfigurational calculations, major contribution, main features, excited state |
| الوصف: | The resonant Raman (RR) and resonant SERS spectra of the thiadiazole-based dye dibromobenzo[ c ]-1,2,5-thiadiazole (DBTD) were studied through multiconfigurational XMS-CASPT2/CASSCF and experimental methods in solution. The results indicate that the S 1 excited state of DBTD is described by π → π* with internal CT from the benzene ring to the thiadizole. In resonance conditions at 364 nm, the RR spectrum shows intensifications in modes that describe extensive geometrical changes at both the benzene ring and the thiadiazole region, indicating an internal CT character to the S 1 . The SERS spectra observed on gold and silver nanoparticles indicate different adsorption geometries, which leads to distinct enhancement patterns on the spectra with varying excitation energy. It evidences the major contribution of the chemical enhancement mechanism on the spectra from a metal → DBTD CT state, as confirmed by the simulated spectra. This theoretical approach proved strong in the prediction of the main features of the observed experimental resonant Raman and SERS spectra indicating a potential for adequate description of the chemical mechanism of SERS. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| Relation: | https://figshare.com/articles/journal_contribution/Multiconfigurational_Calculations_and_Experimental_Resonant_Raman_SERRS_of_a_Donor_Acceptor_Thiadiazole_Dye/24857744 |
| DOI: | 10.1021/acs.jpca.3c04798.s001 |
| الاتاحة: | https://doi.org/10.1021/acs.jpca.3c04798.s001 https://figshare.com/articles/journal_contribution/Multiconfigurational_Calculations_and_Experimental_Resonant_Raman_SERRS_of_a_Donor_Acceptor_Thiadiazole_Dye/24857744 |
| Rights: | CC BY-NC 4.0 |
| رقم الانضمام: | edsbas.A3A0A7C8 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jpca.3c04798.s001 |
|---|