Abstract
Full conformational analysis on the cyclodecyl cation was performed at the HF/6-31G** level of theory. The most stable conformer is established as having a boat–chair structure with a 1,5-transannular interaction and a symmetrical and bent μ-hydrido bridge, which involves a two-electron three-center bond. Similar boat–chair conformations are preferred by the homologous cyclooctyl and cyclononyl cations. For the related diaza- and diboracyclodecyl ions, the 1,6-transannular interaction in a cis-decalin-type geometry is more favorable than is the competing 1,5-process. These structural models are fully consistent with the main features observed in the NMR spectra. In particular, the unusual patterns of the chemical shifts and nuclear spin–spin coupling constants in the bridging backbones HtX(DOTTED BOND)Hμ(DOTTED BOND)XHt are also satisfactorily reproduced by the ab initio results obtained with the continuous-set-of-gauge-transformations and equations-of-motion methods, respectively. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 313–320, 1998
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