Influence of the diol structure on the Lewis acidity of phenylboronates | Zendy

AdamczykWoźniak Agnieszka | Zendy; Jakubczyk Michał | Zendy; Jankowski Piotr | Zendy; Sporzyński Andrzej | Zendy; Urbański Piotr M. | Zendy

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Influence of the diol structure on the Lewis acidity of phenylboronates

Author(s) -

AdamczykWoźniak Agnieszka,

Jakubczyk Michał,

Jankowski Piotr,

Sporzyński Andrzej,

Urbański Piotr M.

Publication year - 2013

Publication title -

journal of physical organic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.325

H-Index - 66

eISSN - 1099-1395

pISSN - 0894-3230

DOI - 10.1002/poc.3102

Subject(s) - chemistry , conformational isomerism , lewis acids and bases , computational chemistry , acceptor , quantum chemical , organic chemistry , molecule , catalysis , physics , condensed matter physics

A series of cyclic esters of pentafluorophenylboronic acid have been obtained and their Lewis acidity evaluated experimentally by a modified Gutmann method. The results based on 31 P NMR measurements were compared with those determined by quantum mechanical calculations at the DFT‐VSXC/pcS‐2 level of theory. The differences in Lewis acidity are discussed on the basis of electronic and geometric parameters. The calculations revealed that the complexes of investigated esters with Et 3 PO have multiple conformers of a wide range of calculated 31 P NMR shielding constants. Additionally, a correlation between the calculated O‐B‐O angle of esters and the experimental acceptor number was found. Copyright © 2013 John Wiley & Sons, Ltd.

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