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. Author manuscript; available in PMC: 2008 Dec 7.
Published in final edited form as: J Org Chem. 2007 Nov 7;72(25):9439–9447. doi: 10.1021/jo0711034

Table 5.

B3LYP/6-31+G* molecular orbital coefficients for the LUMOs of oxyallyl cations

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LUMO coefficients
entry oxyallyl cation R1 R2 C(1) C(3)
1 a CH3 CH3 0.51 0.23
2 b CH3 H 0.38 0.30
3 c C6H5 H 0.26 0.23