Detail of "285-86-9"

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The photoelectron spectrum and molecular geometry of bicyclo[2

The photoelectron spectrum and molecular geometry of bicyclo[2.1.1]hexane. Della, Ernest W.; Pigou, Paul E.; Livett, Michelle K.; Peel, J. Barrie (Sch. Phys. Sci., Flinders Univ. South Australia, Bedford Park 5042, Australia). 285-86-9 is the cas registry number. This chemical is also mentioned in this article. J. Electron Spectrosc. Relat. Phenom., 33(2), 163-9 (English) 1984. CODEN: JESRAW. ISSN: 0368-2048. DOCUMENT TYPE: Journal CA Section: 73 (Optical, Electron, and Mass Spectroscopy and Other Related Properties) Section cross-reference(s): 22 The HeI photoelectron spectrum of bicyclo[2.1.1]hexane shows excellent correlation with a theor. spectrum based on the eigenvalues obtained in an ab initio calcn. at the theor. mol. geometry. By contrast, a calcn. performed at the exptl. geometry exhibits an effect of enhanced ring strain in showing a 1st ionization energy which is considerably lower than the exptl. value. This observation offers exptl. support for the recent claim that the published structure for bicyclo[2.1.1]hexane based on electron-diffraction measurements is incorrect. It also accounts for inconsistencies obsd. in the calcd. values of some spin-spin coupling consts. for substituted bicyclo[2.1.1]hexane. .