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Theoretical study of the 1J(13C13C) indirect nuclear spin-spin coupling constant of the bridgehead bond in [1.1.1]propellane and related systems

✍ Scribed by V. Galasso

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 350 KB
Volume: 230
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01174-5

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✦ Synopsis

Ab initio calculations using the equations of motion approach are reported for 'J( 13C"C) of the bridgehead bond in [ 1.1.1 I-, 12.1.1 I-, [2.2.1 I-, [2.2.2]-, [3.2.1 ]-propellane, bicyclobutane, bicyclopentane, bicyclohexane and tetracyclopentane. The results give an overall picture of the influences exerted on sign and magnitude of 'J( 13C13C) by progressive condensation of the cyclobutane frame and by enlargement of the fused rings. Extraordinarily small values are predicted for [ 1.1.1 ]-propellane and [ 2.1.1 ]-propellane.

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