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

ABSTRACT: The {?2-(X@C n )}PtL2 complexes possessing three kinds of encapsulated ions (X = F-, Ø, Li+), three various ligands (L = CO, PPh3, NHCMe), 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 {?2-(X@C n )}PtL2 complexes. Additionally, our theoretical study shows that the presence of the encapsulated Li+ ion can greatly improve the stability of {?2-(X@C n )}PtL2 complexes, whereas the existence of the encapsulated F- ion can heavily reduce the stability of {?2-(X@C n )}PtL2 complexes. Moreover, the theoretical evidence strongly suggests that the backward-bonding orbital interactions as well as the stability increase in the order {?2-(X@C n )}Pt(CO)2 < {?2-(X@C n )}Pt(PPh3)2 < {?2-(X@C n )}Pt(NHCMe)2. As a result, these theoretical observations can provide experimental chemists a promising synthetic direction.

SUBMITTER: Yang MC 

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

REPOSITORIES: biostudies-literature

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A Theoretical Study on the Stability of PtL<sub>2</sub> Complexes of Endohedral Fullerenes: The Influence of Encapsulated Ions, Cage Sizes, and Ligands.

Yang Ming-Chung MC   Su Ming-Der MD  

ACS omega 20190212 2

The {η<sup>2</sup>-(X@C <i><sub>n</sub></i> )}PtL<sub>2</sub> complexes possessing three kinds of encapsulated ions (X = F<sup>-</sup>, Ø, Li<sup>+</sup>), three various ligands (L = CO, PPh<sub>3</sub>, NHC<sup>Me</sup>), and twelve cage sizes (C<sub>60</sub>, C<sub>70</sub>, C<sub>72</sub>, C<sub>74</sub>, C<sub>76</sub>, C<sub>78</sub>, C<sub>80</sub>, C<sub>84</sub>, C<sub>86</sub>, C<sub>90</sub>, C<sub>96</sub>, C<sub>100</sub>) are theoretically examined by using the density functional th  ...[more]

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