The mass spectra of carboxylic acids—III: The structures of molecular and fragment ions in benzoic acid and related molecules
✍ Scribed by J. L. Holmes; F. Benoit
- Publisher
- John Wiley and Sons
- Year
- 1970
- Tongue
- English
- Weight
- 533 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1076-5174
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✦ Synopsis
The mass spectra of benzoic acid and its carboxyl-deuterated derivative have been studied in detail. Molecular and fragment ion structures are proposed and the role of ortho hydrogen atoms in rearrangements is discussed. The behaviour under electron-impact of phthalaldehydic acid and its carboxyl deuterated derivative provides evidence in support of ion structures in the benzoic acid fragmentation. From these results the fragmentation mechanism for phthalic acid is further elucidated. The mass spectrum and fragmentation mechanism of thiobenzoic acid is described and compared with that of benzoic acid.
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Mass spectra of seven related N-heterocyclics, introduced by direct exposure probe, were determined in electron impact (EI) and positive-and negative-ion chemical ionization (PCI and NCI) modes. Proton adducts were the predominant molecular ion species in the EI and PCI modes. In addition, a variety
## Abstract An aspect of the mechanism of the hydroxyl H/__ortho__ H scrambling in the molecular ion of benzoic acid was studied by the open‐shell INDO molecular orbital method. Energies of te unrearranged structure, the planar structure in which H is attached to carbonyl oxygen and rotational conf