Structural properties of the trimetallic acetylide complex [{Ru(CO)2(η5C5H5)}3(η1:η1:η2:-CC)]+

Abstract The purpose of this Note is the study of the structure and fluxional behavior of the complex [{Ru(CO) 2 (η 5 C 5 H 5 )} 3 (η 1 :η 1 :η 2 :-CC)] + , using density functional methods. The molecular geometry of this complex will be optimized, the transition state (TS) of the fluxional process will be determined and the origin of the energy barrier will be analyzed.