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| Titel: |
Molecular orbital calculations for aromatic carbonyl compounds |
| Auteur: |
Cantone, B. Grasso, F. Pignataro, S. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 11 (1966) nr. 3 pagina's 221-231 |
| Jaar: |
1966 |
| Inhoud: |
The modification of the LCAO (molecular orbital theory) known as 'ω technique', has been applied to determine the molecular orbitals involved in primary ionization processes of aromatic carbonyl compounds under electron impact. The results obtained concerning the charge-distribution in the ions, supported by the calculated ionization potential (I.P.) values, show a preferential ionization from π-benzenic orbitals in the substituted benzyls, acetophenones, benzaldehydes and methyl benzoates as well as in benzenes, toluenes and phenoles. The interpretation of this distribution in terms of conjugative and inductive effects is briefly discussed. The I.P.'s of the 52 molecules studied agree, within a mean deviation of 0·2 ev, with the known experimental data. A consistent set of parameters is given for the resonance integrals to be used in similar calculations. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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