Density functional theory (DFT) calculations show that regardless of using BrettPhos or (o-OMePh)₃P ligand, the Pd-catalyzed synthesis of both 1,3- and 1,4-enynes from hydroalkynylations of allenamides proceeds through the hydropalladation mechanism, rather than the carbopalladation mechanism, as proposed for the formation of 1,4-enyne in the experimental study. BrettPhos ligand favors the formation of 1,4-enyne through anti-Markovnikov addition of PdH bond to the CC double bond, while (o-OMePh)₃P ligand leads to the 1,3-enyne through the Markovnikov addition. The palladium catalysis also promotes the isomerization of E-1,3-enyne to its Z-isomer, rationalizing the observed stereoselectivity.

密度泛函理论（DFT）计算表明，无论使用BrettPhos或（o -OMePh）₃ P配体，丙二烯酰胺的加氢羰基化反应都可以通过钯催化钯缩合法合成1,3-和1,4-炔炔，而不是像在实验研究中建议的形成1，4-烯炔那样的碳pal触滑机制。BrettPhos配体通过将Pd H键反Markovnikov加到C C双键上而促进1,4-烯炔的形成，而（o -OMePh）₃ P配体通过Markovnikov加成导致1,3- enyne的形成。钯催化还促进了E -1,3-烯炔的异构化为其Z-异构体，合理化观察到的立体选择性。