Charge-assisted triel bonding interactions in solid state chemistry: A combined computational and crystallographic study

Highlights: • Charge-assisted triel bond complexes involving 1-(dihaloboranyl)pyridin-1-ium compounds and several electron donors. • MEP and AIM analyses. • Physical nature of the interaction. • CSD experimental evidences. A combined energetic and geometric study of a series of triel bond complexes involving haloborane salts has been carried out at the M06-2X/def2-QZVPD level of theory. We have used 1-(dihaloboranyl)pyridin-1-ium compounds Py⁺BX₂ (X = Cl, Br and I) as triel bond donors and Cl⁻, Br⁻, HCO₂⁻, BF₄⁻ and ClO₄⁻ as electron donor moieties. In addition we have used Bader's theory of 'atoms in molecules' to further characterize the noncovalent interactions described herein. Finally, several examples were retrieved from the CSD (Cambridge Structural Database) in order to provide experimental support to the results presented in this work.