Ring strain in boroxine rings: computational and experimental considerations
Data(s) |
10/08/2001
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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 | |
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 |