Infrared spectra of 2-thiocytosine and 5-fluoro-2-thiocytosine; experimental and ab initio studies

H. Rostkowska, M. J. Nowak, L. Lapinski, M. Bretner, T. Kulikowski, A. Leś, L. Adamowicz

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

IR absorption spectra of 2-thiocytosine and 5-fluoro-2-thiocytosine isolated in low-temperature, inert gas matrices and in thin polycrystalline films are reported. The spectra of amino-thiol tautomeric forms of the compounds were studied for matrix isolated species, whereas the spectra of amino-thione tautomeric forms were observed for polycrystalline films. The experimental spectra were compared with the spectra predicted with the ab initio SCF/6-31G** method. The observed IR absorption bands in the spectra of monomers (amino-thiol forms) were assigned to the theoretically calculated normal modes.

Original languageEnglish (US)
Pages (from-to)551-565
Number of pages15
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume49
Issue number4
DOIs
StatePublished - Apr 1993

ASJC Scopus subject areas

  • Engineering(all)

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