Triel Bonds with Au Atoms as Electron Donors.

The novel triel bonds of BX (X=H, F, Cl, Br, and I) and C H B as electron acceptors and AuR (R=Cl and CH ) as an electron donor were explored. The triel bond is a primary driving force for most complexes, while the contribution from a halogen-chlorine interaction in BX -AuCl (X=Cl, Br, and I) and an iodine-Au interaction in BI -Au(CH ) is also very important. Interestingly, the positively charged Au atom of AuCl can attractively bind with the holes of BX and C H B. The interaction energy lies in the range of 1 and 80 kcal/mol, in the order X=F更多