FT-IR and Raman Spectroscopy and Computation of 5-Methylfurfural
| Autor: | M. T. Güllüoğlu, Yusuf Erdogdu, Şenay Yurdakul, T. R. Sertbakan, A. Güvenir |
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| Přispěvatelé: | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
DFT/B3LYP
Materials science Gaussian Computation FT-IR and FT-Raman spectra 02 engineering and technology 010402 general chemistry 01 natural sciences Spectral line 5-methylfurfural symbols.namesake Physics::Atomic and Molecular Clusters Molecule Fourier transform infrared spectroscopy Physics::Chemical Physics Spectroscopy MP2 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences symbols Physical chemistry 0210 nano-technology Raman spectroscopy Vibrational spectra |
| ISSN: | 0004-4059 |
| Popis: | WOS: 000440590800024 5-Methylfurfural (5MF) was studied by vibrational (IR and Raman) spectroscopy and computational methods (DFT/B3LYP&MP2). FT-IR and FT-Raman spectra in KBr (at room temperature) were collected. The Gaussian 09 and Spartan 08 programs were used for conformational analysis and calculations of molecular structure, torsional barrier, and vibrational spectral data for the 5MF molecule. The obtained results were used in the analysis of experimental vibrational spectra of 5MF molecule. |
| Databáze: | OpenAIRE |
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