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Theoretical study of structure and NMR properties of the μ-hydrido-bridged cyclodecyl cation and related systems

✍ Scribed by V. Galasso

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 180 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:2<313::aid-qua7>3.0.co;2-x

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✦ Synopsis

Full conformational analysis on the cyclodecyl cation was performed at the HFr6-31G** 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 -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 cisdecalin-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 H -X иии H иии X-H are also t t satisfactorily reproduced by the ab initio results obtained with the continuous-set-ofgauge-transformations and equations-of-motion methods, respectively.

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