Understanding the Reactivity of Donor–Acceptor Cyclopropanes: Structural and Electronic Analysis

The activation of cyclopropanes is crucial, despite the inherent ring strain they possess. This chapter elucidates the bonding and rationale behind the reactive behavior induced by strain in these three-carbon synthons, taking into consideration both their structural and electronic aspects. The introduction of various substituents significantly impacts their structure and electronic properties, necessitating the precise positioning of groups for their effective activation. While electron-donating and electron-withdrawing groups can activate cyclopropanes individually, employing a push–pull approach by placing these groups in vicinal proximity to each other can result in synergetic dual activation. Section 4 of this chapter primarily focuses on different density functional theory (DFT) studies conducted and published to date and provides comprehensive insights into the reactivity of these cyclopropanes.