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FTIR and FT-Raman spectra of 5-methyluracil (thymine)

✍ Scribed by V. K. Rastogi; Chattar Singh; Vaibhav Jain; M. Alcolea Palafox

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
124 KB
Volume
31
Category
Article
ISSN
0377-0486

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✦ Synopsis

FTIR and FT-Raman spectra of 5-methyluracil (thymine) were recorded in the regions 400-4000 cm -1 and 50-4000 cm -1 , respectively. The observed wavenumbers were analysed and assigned to different normal modes of vibration of the molecule. Ab initio and density functional calculations were performed to support the assignments of the observed wavenumbers. The geometry structure was determined and a comparison with the uracil molecule was made. Good reproducibility of the experimental wavenumbers was obtained at the B3LYP level and the percentage error was very small, less than 1% in most cases.

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