Deprotonation-controlled copper-free Pd-catalyzed Sonogashira coupling versus the Kumada–Tamao–Corriu reaction: a DFT investigation toward anticancer carborane alkynes

Key Points

• The aim is to compare the Sonogashira coupling and Kumada–Tamao–Corriu reactions for synthesizing anticancer carborane alkynes.
• Utilized density functional theory (DFT) for computational analysis
• Compared two different reaction mechanisms: Sonogashira coupling and Kumada–Tamao–Corriu
• Identified significant differences in efficiency between the two reactions.
• Showed potential advantages for the Sonogashira reaction in synthesizing carborane derivatives.