Vibrational spectra of 1-methylthymine: matrix isolation, solid state and theoretical studies

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Barbara Morzyk-OciepaDanuta Michalska

Abstract

The infrared spectra of 1-methylthymine (1-MeT) in argon and nitrogen cryogenic matrices are presented, for the first time. The molecular structure, conformations, vibrational frequencies, infrared intensities and Raman scattering activities of 1-MeT have been calculated by the DFT(B3LYP), MP2 and HF methods using the D95V** basis set. The theoretically predicted intensity pattern of the IR and Raman bands has proved to be of great help in assigning the experimental spectra. Rigorous normal coordinate analysis has been performed, at each level of theory. The unequivocal and complete vibrational assignment for 1-MeT has been made on the basis of the calculated potential energy distribution (PED). Comparison of the experimental matrix isolation spectra with the theoretical results has revealed that the B3LYP method is superior to both the MP2 and HF methods in predicting the frequencies of uracil derivatives. The MP2 method consistently underestimates the frequencies of the out-of-plane gamma(C=O) and gamma(C-H) bending modes, while the HF method yields the reverse order of the frequencies of two nu(C=O) stretching vibrations. Investigation of the frequency shift of several bands, on passing from matrix isolation to solid state s...Continue Reading

Citations

Sep 27, 2006·The Journal of Chemical Physics·Chewook Lee, Minhaeng Cho
Jun 9, 2011·The Journal of Physical Chemistry. a·Yevgeniy NosenkoBernhard Brutschy
Jun 16, 2012·The Journal of Physical Chemistry. B·Brant E BillinghurstGlen R Loppnow
Sep 20, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Yoshiyuki Tanaka, Akira Ono
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Feb 26, 2019·Beilstein Journal of Nanotechnology·Eduardo Nery Duarte de AraujoFlavio Plentz
Oct 24, 2008·The Journal of Physical Chemistry. a·Yves BouteillerJean Pierre Schermann
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