Quantum chemical calculations
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
-For the first time in the pyrimidinium ylides series we present a theoretical and experimental study concerning the structure, stability and reactivity of pyrimidinium ylides and interesting correlations between these properties. 4-Methylpyrimidinium ylides are relatively stable compounds, their stability varying with the nature of the ylide carbanion substituent. The more electron-withdrawing these substituents, the more the anionic charge is delocalized and therefore the higher the stability. The data from experiments and quantum chemical calculations are in agreement with each other. The quantum chemical calculations show the possibility of using pyrimidinium ylides as nucleophilic reagents as well as 1,3-dipoles in reaction with appropriate reagents. Eight new pyrimidine compounds (4 salts and 4 ylides) were obtained.
Type of Medium: