English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

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.A 4,5-diamina-2,6-dimercaptopirimidina (DADMcP) constitui uma molécula multifuncional que apresenta uma tautomeria bastante complexa, com nove formas isoméricas possíveis. O estudo da tautomeria nesse composto foi realizado por meio da espectroscopia FTIR em associação com cálculos ab-initio HF/SCF e DFT. De acordo com os resultados teóricos, três tautômeros são favorecidos energeticamente, sendo a tiona a forma a mais estável. Os espectros vibracionais das formas tautoméricas mais estáveis foram simulados através de cálculos de DFT, permitindo a atribuição e elucidação do quadro complexo de bandas vibracionais observado experimentalmente, envolvendo a mistura de isômeros

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