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Computed ammonia affinity for evaluating Lewis acidity of organoboronates and organoboronamides.

ABSTRACT: Lewis acidity of organoboronates [B(pin), B(neop), B(cat), B(eg), B(nad)] and organoboronamides [B(dan), B(aam), B(mdan)] has been found to be unifiedly evaluated by computed ammonia affinity (AA), while other methods [LUMO energies, global electrophilicity index (GEI), fluoride ion affinity (FIA)] were only partially applicable. The relationships between the AA values and such structural characters including the B-X bond lengths, the X-B-X angles, and the changes in the B-X bond lengths in the formation of the ammonia adducts were also described.

SUBMITTER: Tanaka H

PROVIDER: S-EPMC9844674 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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Computed ammonia affinity for evaluating Lewis acidity of organoboronates and organoboronamides.

Tanaka Hideya H Nakamoto Masaaki M Yoshida Hiroto H

RSC advances 20230117 4

Lewis acidity of organoboronates [B(pin), B(neop), B(cat), B(eg), B(nad)] and organoboronamides [B(dan), B(aam), B(mdan)] has been found to be unifiedly evaluated by computed ammonia affinity (AA), while other methods [LUMO energies, global electrophilicity index (GEI), fluoride ion affinity (FIA)] were only partially applicable. The relationships between the AA values and such structural characters including the B-X bond lengths, the X-B-X angles, and the changes in the B-X bond lengths in the ...[more]

PMID: 36741141

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