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Normal‐coordinate analysis of 5‐methyl‐2‐thiocytosine and its oxygen analogue and assignments of the Raman and infrared bands
Author(s) -
Aruna S.,
Shanmugam G.
Publication year - 1985
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250160403
Subject(s) - raman spectroscopy , infrared , chemistry , molecule , valence (chemistry) , planar , vibration , infrared spectroscopy , force field (fiction) , molecular physics , nuclear magnetic resonance , analytical chemistry (journal) , computational chemistry , physics , optics , organic chemistry , computer graphics (images) , quantum mechanics , computer science
The infrared and Raman spectra of 5‐methyl‐2‐thiocytosine and its oxygen analogue in the solid state were recorded in the range 4000–200 cm −1 . Normal coordinate calculations were performed for these compounds using a simple Urey‐Bradley force field for the in‐plane vibrations and a valence force field for the out‐of‐plane vibrations of the planar skeleton. The assignments of the vibrational fundamentals were made on the basis of normal coordinate calculations and the frequency shifts of bands on N ‐deuteriation, The assignments are discussed in relation to vibrational assignments of some related molecules.