Study of phenothiazine and N‐methyl phenothiazine by infrared,raman, 1H‐, and 13C‐NMR spectroscopies |
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Authors: | M Alcolea Palafox M Gil J L Núez G Tardajos |
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Institution: | M. Alcolea Palafox,M. Gil,J. L. Núñez,G. Tardajos |
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Abstract: | A complete vibrational analysis of the Fourier transform (FT) infrared (IR) and FT‐Raman spectra of both molecules was carried out using quantum chemical calculations. The structure of phenothiazine (PTZ) and N‐methylphenothiazine (N‐MePTZ) were studied by semiempirical, and ab initio methods. Different basis sets and two new procedures for scaling the frequencies of the ring modes were used. Vibrational data of the methyl group in N‐MePTZ were interpreted in terms of the different molecular conformations in the solid state. The 1H‐ and 13C–nuclear magnetic resonance (NMR) data were interpreted in terms of the electron densities on the atoms and the stacking solute–solute association in dimethyl sulfoxide solution. Chemical shifts were related to the Merz‐Kollman atomic charges. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 |
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Keywords: | ab initio methods AM1 13C‐NMR spectroscopy FTIR spectroscopy FT‐Raman spectroscopy 1H‐NMR spectroscopy N‐methylphenothiazine phenothiazine SAM1 scaling factors vibrational frequencies |
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