Dienophilic reactivity of 2-phosphaindolizines: a conceptual DFT investigation.

ABSTRACT: The >C=P- or -N=P- functionality in 1,3-azaphospholo[1,5-a]pyridine, named as 2-phosphaindolizine and its 1- and 3-aza derivatives act as dienophiles and undergo Diels-Alder reactions with 1,3-dienes. However, the dienophilic reactivity is affected by the nature of the substituent groups on the two sides of the σ²,λ³-P atom and also by the presence of more nitrogen atom(s) in the five-membered ring. The conceptual density functional theory (DFT) calculations have been used in recent years to predict the reactivity of organic molecules in reactions. We calculated global hardness (η), global softness (S), electronic chemical potential (μ), electrophilicity (ω), and nucleophilicity (N) indices of four classes of 2-phosphaindolizines, on the basis of which t

SUBMITTER: Beig N 

PROVIDER: S-EPMC9490064 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature