Exohedral complexation of B39-with ECp∗+ half-sandwich complexes (ESi, Ge, Sn, Pb): A DFT study
The hexagonal and heptagonal holes of B 39-allow its complexation with a half sandwich
complex ECp∗+(Edouble bondSi, Ge, Sn, Pb). Structure and the nature of bonding of (η 6/7-
B 39) E (η 5-Cp∗) are explored through the density functional theory based computation.(η 6-
B 39) E (η 5-Cp∗) isomers are more stable than (η 7-B 39) E (η 5-Cp∗) and the energy
difference between these two isomers decreases down the group from Si to Pb. The
dissociation path,(η 6/7-B 39) E (η 5-Cp∗)→ B 39-+ ECp∗+ is studied. For all E,(η 6/7-B 39) …
complex ECp∗+(Edouble bondSi, Ge, Sn, Pb). Structure and the nature of bonding of (η 6/7-
B 39) E (η 5-Cp∗) are explored through the density functional theory based computation.(η 6-
B 39) E (η 5-Cp∗) isomers are more stable than (η 7-B 39) E (η 5-Cp∗) and the energy
difference between these two isomers decreases down the group from Si to Pb. The
dissociation path,(η 6/7-B 39) E (η 5-Cp∗)→ B 39-+ ECp∗+ is studied. For all E,(η 6/7-B 39) …