Inelastic neutron scattering and vibrational spectra of 2-(N-methyl-α-iminoethyl)-phenol and 2-(N-methyliminoethyl)-phenol: Experimental and theoretical approach |
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| Authors: | A Filarowski A Koll P Lipkowski A Pawlukoj&#x; |
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| Institution: | aFaculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie Str., 50-383 Wrocław, Poland;bFrank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141-980 Dubna, Moscow Region, Russia;cInstitute of Nuclear Chemistry and Technology, 16 Dorodna Str., 03-195 Warsaw, Poland |
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| Abstract: | The infrared, Raman, and inelastic neutron scattering (INS) spectra of two ortho-hydroxy aryl Schiff’s bases, 2-(N-methyliminoethyl)-phenol and 2-(N-methyl-α-iminoethyl)-phenol, were recorded. Ab initio molecular orbital calculations employing the DFT (B3LYP) method with the 6-31G** basis set for both compounds were done. Assignments of vibrational modes within the 3500–50 cm−1 spectral region were carried out. On the basis of the DFT calculations, four rotomers of 2-(N-methyl-α-iminoethyl)-phenol were analysed. |
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| Keywords: | Ortho-hydroxy aryl Schiff’ s bases Inelastic neutron scattering Hydrogen bond Potential energy distribution (PED) Isotope effect |
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