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The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond

✍ Scribed by Wei Wu; Junjing Gu; Jinshuai Song; Sason Shaik; Philippe C. Hiberty

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
360 KB
Volume
48
Category
Article
ISSN
0044-8249

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The nature of bonding in [ 1,1,1 ]propellane has been discussed on the basis of localized MOs and bond indices. The present investigation does not support the presence of multi-center bonds in propellane as has been claimed earlier. The main contribution to the central bond of [1,1,1]propellane come

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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 influenc