A Theoretical Study on the Stability of PtL₂ Complexes of Endohedral Fullerenes: The Influence of Encapsulated Ions, Cage Sizes, and Ligands.

ABSTRACT: The {η²-(X@C _n )}PtL₂ complexes possessing three kinds of encapsulated ions (X = F^-, Ø, Li⁺), three various ligands (L = CO, PPh₃, NHC^Me), and twelve cage sizes (C₆₀, C₇₀, C₇₂, C₇₄, C₇₆, C₇₈, C₈₀, C₈₄, C₈₆, C₉₀, C₉₆, C₁₀₀) are theoretically examined by using the density functional theory (M06/LANL2DZ). The present computational results demonstrate that the backward-bonding orbital interactions, rather than the forward-bonding orbital interactions, play a dominant role in the stability of {η²-(X@C _n )}PtL₂ complexes. Additionally, our theo

SUBMITTER: Yang MC 

PROVIDER: S-EPMC6649168 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature