Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?

Bavafa, Sadeghali; Nowroozi, Alireza; Ebrahimi, Ali

doi:10.1007/s11224-019-01320-1

Cited by 5 publications

(1 citation statement)

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“…Another study [ 48 ] combined XeO 3 with benzene, again yielding complexation energies on the order of 10 kcal/mol, either with various DFT functionals or with CCSD(T)/CBS. The binding is considerably weaker, however, less than 3 kcal/mol, for heterocyclic derivatives of benzene [ 50 ]. Our own group has previously considered AeBs between AeOF 2 and diazines.…”

Section: Introductionmentioning

confidence: 99%

Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment

et al. 2021

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Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−. The latter approaches the central Ae atom from above the molecular plane, along its C5 axis. While the electrostatic repulsion between the two anions prevents their association in the gas phase, immersion of the system in a polar medium allows dimerization to proceed. The aerogen bond is a weak one, with binding energies less than 2 kcal/mol, even in highly polar aqueous solvent. The complexes are metastable in the less polar solvents THF and DMF, with dissociation opposed by a small energy barrier.

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Section: Introductionmentioning

confidence: 99%