The electronics structures of small strained rings. An investigation of the interaction between the oxygen and the π orbitals in 3-methyleneoxetane and 3-oxetanone |
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Authors: | P.C. Martino P.B. Shevlin S.D. Worley |
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Affiliation: | Department of Chemistry, Auburn University, Aurburn, Alabama 36830, USA |
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Abstract: | The ultraviolet photoelectron spectra of 3-methyleneoxetane (I), 3-oxetanone (II) and β-propiol-octane (III) have been investigated for the purpose of studying the interaction processes between the endocyclic oxygen and the methylene or carbonyl groups of I and II, respectively. Molecular orbital calculations at the MINDO/3, MNDO, and STO-3G/431-G levels have been performed to aid analyses of the data. The interaction process occurs primarily through the pseudo-π-CH2 orbitals for I and II. Substantial stabilizing inductive effects are noted for the lone-pair and π orbitals for these molecules. |
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