Amino imidazoline-2-imine-chelated triel carbenoids as ligands for ruthenium complexes: DFT studies on their activity as potential olefin metathesis catalysts

Jaguar (version 11.2, release 117) DFT output files from all calculations with the naming scheme as in the study doi: 10.1021/acs.organomet.4c00256.We used a computational density functional theory approach to study second-generation Hoveyda–Grubbs-type complexes bearing Tl/Ga/In(AmIm) ligands, focusing on their application as olefin metathesis catalysts. The calculations (geometry optimizations) were performed using jaguar software at the B3LYP-D3/LACVP** level of theory. For all structures, standard convergence criteria paired with an ultrafine grid were used. Starting structures were obtained from known crystallographic structures of a standard second-generation Hoveyda–Grubbs catalyst (CSD Entry: ABEJUM01 , E(AmIm), and PCy3 (CSD Entry: IKORIK). Transition states were first estimated by performing a coordinate scan (bond length or dihedral angle) starting from the structure of one of the adjacent intermediates or performing a route search with the Growing Strings algorithm at the GFN2-xTB theory level in the xtb ver. 6.4.1 program and then optimized using a standard transition state search algorithm.All *.out files can be visualized and analyzed using Maestro (Schrodinger Inc.) software. All of these files are text files can can be also opened and analyzed in any text editor.