10.1021/om300413n.s001 Petr Šot Petr Šot Marek Kuzma Marek Kuzma Jiří Václavík Jiří Václavík Jan Pecháček Jan Pecháček Jan Přech Jan Přech Jakub Januščák Jakub Januščák Petr Kačer Petr Kačer Asymmetric Transfer Hydrogenation of Acetophenone <i>N</i>‑Benzylimine Using [Ru<sup>II</sup>Cl((<i>S,S</i>)‑TsDPEN)(η<sup>6</sup>‑<i>p</i>‑cymene)]: A DFT Study American Chemical Society 2012 endocyclic imines prochiral imine DFT StudyAsymmetric transfer hydrogenation Asymmetric Transfer Hydrogenation transition states offer 2012-09-10 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Asymmetric_Transfer_Hydrogenation_of_Acetophenone_i_N_i_Benzylimine_Using_Ru_sup_II_sup_Cl_i_S_S_i_TsDPEN_sup_6_sup_i_p_i_cymene_A_DFT_Study/2488711 Asymmetric transfer hydrogenation of the acyclic imine acetophenone <i>N</i>-benzylimine was studied by means of computational chemistry. Calculated transition states offer an explanation of why this prochiral imine leads to the delivery of (<i>S</i>)-amine (when using (<i>S,S</i>)-TsDPEN ligand) rather than (<i>R</i>)-amine, which is common for endocyclic imines (e.g., substituted 3,4-dihydroisoquinolines or 3,4-dihydro-β-carbolines). This study extends our previous investigation of the so-called <i>ionic mechanism</i>.