Answers are grounded in this paper and cite their sources.
New solvent-assisted mechanistic routes were located for the (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol using the B3LYP/6-31G (with the LANL2DZ relativistic pseudopotential for W) theory level. A mixed model was used by explicitly including a THF molecule as a component of the reactive system and taking into account the effect of bulk solvent by means of the PCM-UAHF method. This THF molecule plays a crucial role by making the endo route leading to the cyclic carbene complex the most favorable one because of an important catalytic effect. These new mechanisms allow a satisfactory rationalization of experimental facts.
No takes yet. Share an insight, caveat, or question.
Sordo et al. (2004) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: