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Ability of DFT to evaluate the torsional barriers in neutral and CO* protonated aromatic carbonyl compounds

✍ Scribed by Haloui, Abir; Haloui, Ezzeddine

Book ID
121792220
Publisher
John Wiley and Sons
Year
2014
Tongue
English
Weight
657 KB
Volume
27
Category
Article
ISSN
0894-3230

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📜 SIMILAR VOLUMES

The torsional barrier in aromatic carbon
The torsional barrier in aromatic carbonyl compounds. V. Carbon-13 DNMR study of stable protonated p-substituted acetophenones
✍ Jean-François Barthelemy; Roland Jost; Jean Sommer 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 519 KB

## Abstract The barrier to internal rotation around the phenyl–carbonyl bond in a series of stable protonated __p__‐substituted acetophenones has been determined by means of low temperature ^13^C NMR and total bandshape analysis resulting in a value of Δ__G__ = 48.1 kJ mol^−1^ for the unsubstituted

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The free energy of activation of the torsional barrier around the phenyl-carbonyl bond in a series of stable protonated a-substituted pmethylacetophenones (ptolyl-COHLR where R = CH,, C,H,, GCJ-I,, t -C4€&, , CHJX, CHCl,, CCl,, CHzF, CHF,, CF3 and CH,Br) has been evaluated by complete lineshape anal