6533b823fe1ef96bd127e18e
RESEARCH PRODUCT
A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using dft-based reactivity indexes
M. José AurellRenato ContrerasLuis R. DomingoPatricia Pérezsubject
DipoleNucleophileComputational chemistryChemistryOrganic ChemistryDrug DiscoveryElectrophileRegioselectivityReactivity (chemistry)Density functional theoryBiochemistryCycloadditiondescription
The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions has been studied using global and local reactivity indexes. The results of the theoretical analysis suggest that for asynchronous cycloadditions associated to polar processes, the regioselectivity is consistently explained by the most favorable two-center interactions between the highest nucleophilic and electrophilic sites of the reagents.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-12-01 |