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Low-frequency vibrational spectrum of the 1-methyl-thymine single crystal

Normal-coordinate calculations for the low-frequency spectrum of the 1-methyl-thymine (1MT) single crystal have been carried out taking into account intermolecular interactions of all atoms in the region of 4·2 Å. Measurements have been performed on a single crystal sample. Ten lines have been recorded in the Raman and six lines in the far i.r. spectrum. Special attention has been devoted to NH … O hydrogen bond vibrations as well as to some very short intermolecular bonds in the crystal. A comparison of the Kitaigorodskii and the Dashevsky intermolecular potential functions applied to the 1MT crystal is presented.

1-methyl-timine ; normal coordinate analysis ; oriented single crystals ; Raman spectra ; far infrared spectra

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