Ontology highlight
ABSTRACT:
SUBMITTER: Kegl TR
PROVIDER: S-EPMC6321482 | biostudies-literature | 2018 Dec
REPOSITORIES: biostudies-literature
Molecules (Basel, Switzerland) 20181201 12
The applicability of two types of transition-metal carbonyl complexes as appropriate candidates for computationally derived Tolman's ligand electronic parameters were examined with density functional theory (DFT) calculations employing the B97D3 functional. Both Pd<sup>(0)</sup>L2(CO) and HRh<sup>(I)</sup>L2(CO) complexes correlated well with the experimental Tolman Electronic Parameter scale. For direct comparison of the electronic effects of diphosphines with those of monophosphines, the palla ...[more]