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Ring strain in boroxine rings: computational and experimental considerations

Beckmann, Jens, Dakternieks, Dainis, Duthie, Andrew, Lim, Allan E. K. and Tiekink, Edward R.T. 2001, Ring strain in boroxine rings: computational and experimental considerations, Journal of organometallic chemistry, vol. 633, no. 1-2, pp. 149-156.

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Title Ring strain in boroxine rings: computational and experimental considerations
Author(s) Beckmann, Jens
Dakternieks, Dainis
Duthie, Andrew
Lim, Allan E. K.
Tiekink, Edward R.T.
Journal name Journal of organometallic chemistry
Volume number 633
Issue number 1-2
Start page 149
End page 156
Publisher Elsevier Science B.V.
Place of publication Amsterdam, Netherlands
Publication date 2001-08-10
ISSN 0022-328X
Keyword(s) DFT analysis
boroxine rings
ring strain
Summary B3LYP/6-311+G(d) calculations indicate that (HBO)3 (4) and (HBO)4 (5) possess (zero-point energy corrected) strain enthalpies of 11.4 and 31.6 kJ mol−1, respectively. The absence of eight-membered (RBO)4 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)3·pyridine (1) are described and chemical phenomena related to the addition of amines to triorganoboroxine rings are rationalized in terms of relief of ring strain in 4.
Language eng
Field of Research 039999 Chemical Sciences not elsewhere classified
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2001, Elsevier Science B.V.
Persistent URL http://hdl.handle.net/10536/DRO/DU:30001048

Document type: Journal Article
Collection: School of Life and Environmental Sciences
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