Ring strain in boroxine rings: computational and experimental considerations

被引：68

作者：

Beckmann, J

Dakternieks, D ^{[1
]}

Duthie, A

Lim, AEK

Tiekink, ERT

机构：

[1] Deakin Univ, Ctr Chiral & Mol Technol, Geelong, Vic 3217, Australia

[2] Univ Adelaide, Dept Chem, Adelaide, SA 5005, Australia

[3] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2001年 / 633卷 / 1-2期

基金：

澳大利亚研究理事会;

关键词：

DFT analysis; boroxine rings; ring strain;

D O I：

10.1016/S0022-328X(01)01060-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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. (C) 2001 Elsevier Science B.V. All rights reserved.

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收藏

页码：149 / 156

页数：8

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