A catalyst-free and green method for synthesis of 9-substituted-9H-diuracilopyrans in magnetized water: experimental aspects and molecular dynamics simulation

作者：Bakherad Mohammad^*; Moosavi Tekyeh Zainab; Keivanloo Ali; Gholizadeh Mostafa; Toozandejani Zahra

来源：Research on Chemical Intermediates, 2018, 44(1): 373-387.

DOI：10.1007/s11164-017-3109-y

• Catalyst-free
• Diuracilopyran
• Magnetized water
• Molecular dynamics simulation
• Hydrogen bond interaction

The reactions of aldehydes and barbituric acid at low temperatures in magnetized water, as a green-promoting medium, provides 9-substituted-9H-diuracilopyrans in high-to-excellent yields. This method offers the advantages of short reaction times, simplicity, low costs, high reaction yields, being green, and no need for any organic solvent. Moreover, the influence of magnetized water on the reactivity of the reactants is investigated using molecular dynamics simulations. It is shown that magnetized water has a dramatic impact on the reactivity of the two reactants involved through increase in the strength of the hydrogen bond interactions between them.

• 出版日期2018-1