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Internal rotation in the molecular ions of benzoic acid and salicylic acid. An INDO molecular orbital approach

✍ Scribed by Carol E. Parker; Maurice M. Bursey; Lee G. Pedersen

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
298 KB
Volume
9
Category
Article
ISSN
1076-5174

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✦ Synopsis

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 conformers of the latter were studied to determine a pathway of minimum energy for rotation. The same calculations were made for salicylic acid, m‐fluorobenzoic acid and p‐fluorobenzoic acid. The results of these calculations agree quite well with experimental results.

📜 SIMILAR VOLUMES

The mass spectra of carboxylic acids—III
The mass spectra of carboxylic acids—III: The structures of molecular and fragment ions in benzoic acid and related molecules
✍ J. L. Holmes; F. Benoit 📂 Article 📅 1970 🏛 John Wiley and Sons 🌐 English ⚖ 533 KB

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 de