Theoretical Calculation of the Geometry and Vibrational Frequencies of Triphenylmethane
| Autor: | V. V. Lazarev, V. V. Nechaev, S. L. Khursan, N. M. Shishlov |
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| Rok vydání: | 2018 |
| Předmět: |
Quantitative Biology::Biomolecules
Materials science Triphenylmethane 010405 organic chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences Molecular physics Spectral line 0104 chemical sciences Vibration chemistry.chemical_compound symbols.namesake chemistry Physics::Atomic and Molecular Clusters symbols Molecule Density functional theory Crystallite Physics::Chemical Physics Benzene Raman spectroscopy Spectroscopy |
| Zdroj: | Journal of Applied Spectroscopy. 85:581-587 |
| ISSN: | 1573-8647 0021-9037 |
| Popis: | Raman spectra of polycrystalline triphenylmethane (TPM) are recorded at room temperature in the range 4000–400 cm–1. The optimum structure and vibrational (Raman and IR) spectra of TPM are calculated using the B3LYP/6-311G(d,p) approximation. Theoretical modes and bands corresponding to them in the experimental Raman spectrum are assigned to stretching and bending vibrations of certain bonds in the TPM molecule based on visualization of the vibrations. Most bands, in particular, the strongest ones in the Raman spectra of TFM, are due to vibrations in monosubstituted benzene rings. Some of the theoretical modes and the corresponding experimental bands are assigned to benzene modes in Wilson notation. |
| Databáze: | OpenAIRE |
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