Ring strain in boroxine rings: computational and experimental considerations


Autoria(s): Beckmann, Jens; Dakternieks, Dainis; Duthie, Andrew; Lim, Allan E. K.; Tiekink, Edward R.T.
Data(s)

10/08/2001

Resumo

B3LYP/6-311+G(d) calculations indicate that (HBO)<sub>3</sub> (<b>4</b>) and (HBO)<sub>4</sub> (<b>5</b>) possess (zero-point energy corrected) strain enthalpies of 11.4 and 31.6 kJ mol<sup>−1</sup>, respectively. The absence of eight-membered (RBO)<sub>4</sub> rings is attributed to a combination of ring strain and the lability of the B---O bond. The synthesis, characterization and molecular structure of (PhBO)<sub>3</sub>·pyridine (<b>1</b>) are described and chemical phenomena related to the addition of amines to triorganoboroxine rings are rationalized in terms of relief of ring strain in <b>4</b>.<br /><br /><br />

Identificador

http://hdl.handle.net/10536/DRO/DU:30001048

Idioma(s)

eng

Publicador

Elsevier Science B.V.

Relação

http://dro.deakin.edu.au/eserv/DU:30001048/duthie-ringstrain-2001.pdf

http://dx.doi.org/10.1016/S0022-328X(01)01060-9

Direitos

2001, Elsevier Science B.V.

Palavras-Chave #DFT analysis #boroxine rings #ring strain
Tipo

Journal Article