DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways.
Karsten Krogh-JespersenMargaret CzerwMira KanzelbergerAlan S. GoldmanPublished in: J. Chem. Inf. Comput. Sci. (2001)