The conformational behaviorof methyl 3-nitrobenzoate (I) was preliminarily explored using semi-empirical methods. Among eight rotational isomers, It and Ic, resulting from rotation around the C(ar)-C(carbonyl) bond, were the most stable and most populated in vacuum, with proportions of 66% and 34%,
✦ LIBER ✦
A DFT study of the conformational behavior of para-substituted acetophenones in vacuum and in various solvents
✍ Scribed by Abir Haloui; Youssef Arfaoui
- Book ID
- 108286075
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 320 KB
- Volume
- 950
- Category
- Article
- ISSN
- 0166-1280
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