A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine

Journal of the Brazilian Chemical Society

R. A. Timm²  J. A. Bonacin²  A. L. B. Formiga¹  H. E. Toma² 

[1],Universidade de São Paulo Instituto de Química São Paulo SP ,Brazil

关键词: mercaptopyrimidines;    DFT calculations;    tautomerism;    spectral simulation;   

DOI  :  10.1590/S0103-50532008000200013

来源: SciELO

【 摘 要 】

The 4,5-diamine-2,6-dimercaptopyrimidine (DADMcP) compound is an interesting multifunctional species exhibiting a rather complex tautomerism, encompassing nine tautomeric forms. Investigation of tautomerism in this compound has been carried out by means of FTIR spectroscopy, in association with ab-initio HF/SCF and DFT calculations. According to this study three tautomers are energetically favored; the thione form being the most stable one. The theoretical vibrational spectra of such tautomeric forms have been successfully simulated by means of DFT calculations, allowing the elucidation and assignment of the complex composition of the vibrational bands observed for the mixture of isomers.

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