On the nature of optical activity in chiral transition metal complexes: [Pd(Me)(2)(BINAP)]

Chiral metal-organic compounds have drawn attention due their deployment in homogeneous asymmetric catalysis. However, transfer of chirality between such a complex and a substrate is not fully understood yet. In this work, we pursed this issue by investigating induced circular dichroism (ICD) within the catalyst [Pd(Me)(2)(BINAP)]. This catalyst was successfully synthesized and then investigated using single-crystal X-ray diffraction and CD spectroscopy, with a complementary density functional theory study. Finally, we showed that BINAP did not necessarily only serve as a steric guide to the substrate during catalysis, but also affected the Pd centre electronically through ICD.