Strong cr-hole triel-bond between C5H5Tr (Tr--B, Al, Ga) and N-base (N-base--NCH, NH3, NC-): Cooperativity and solvation effects

The cr-hole triel-bonded and cation-pi interactions are constructed in binary C5H5Tr center dot center dot center dot N-base and ternary Li+center dot center dot center dot C5H5Tr center dot center dot center dot N-base complexes (Tr--B, Al, Ga and N-base--NCH, NH3, NC-). A positive region of electrostatic potential appears near the triel (Tr--B, Al, Ga) atom in the plane of the aromatic ring after replacing the CH group of benzene by a triel atom. Using MP2/aug-cc-pVTZ method, the solvation effect and cooperativity effect were investigated by MEP, ELF, AIM and SAPT analysis. The results indicate that the cooperative effects between cr-hole triel-bonded and cation-pi interactions in Li+center dot center dot center dot C5H5Tr center dot center dot center dot N-base complexes are positive and will be weakened in water environment.

Automated summary

This study investigates the construction of cr-hole triel-bonded and cation-pi interactions in binary and ternary complexes, and demonstrates that the cooperative effects between these interactions are positive and will be weakened in a water environment.