Towards the selectivity and energetics of anti-Bredt olefins - a density functional theory approach.

ABSTRACT: Anti-Bredt olefins (ABOs) are scarce owing to the double bond at bridgehead carbon in small bicyclic systems and also due to their effective geometrical constraints that hinder the p-orbital overlap. However, of late, people have been interested in synthesizing ABOs so as to harness their strain energy. Invention of novel stabilizing techniques and advancement in the synthesis procedures has led to a growing interest in these molecules. Recently, it was identified that a certain chemical precursor can be used to generate an ABO as an intermediate. The unique geometries and electronic properties of these could offer valuable alternatives synthetic routes in both medicinal chemistry and catalysis. In this study, we utilize Density Functional Theory (DFT) to comprehensively examine the energe

SUBMITTER: Chakraborty P 

PROVIDER: S-EPMC12757853 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature