Group 14 element cationic pentagonal–pyramidal complexes E^a[η⁵-E^b₅(SiMe₃)₅]⁺ (E^a = Si–Pb, E^b = Si, Ge): A quantum-chemical study

GRAPHICAL ABSTRACT

ABSTRACT

Heavy 14 group element cationic half-sandwich complexes E^a[η⁵-E^b₅(SiMe₃)₅]⁺ (E^a = Si–Pb, E^b = Si, Ge) have been studied at the B3LYP/Def2TZVP level of theory. Structures of the neutral complexes {Si[Si₅(SiMe₃)₅]}⁺Cl⁻ and {Si[Si₅(SiMe₃)₅]}⁺[AlCl₄]⁻ are also discussed.

KEYWORDS:

• DFT calculations
• half-sandwich
• natural charge
• pentasilacyclopentadienyl

Funding

The work was supported by the JSPS-RFBR Joint Japan-Russia Research Project, the Grant-in-Aid for Scientific Research program (Nos. 15K05413, 23655027, 24245007, and 90143164) from the Ministry of Education, Science, Sports, and Culture of Japan, and from the Russian Ministry of Education and Science for Research (Project Part, project No. 4.71.2014/K).