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Ab initio study of internal rotation in 2-pyridincarboxaldehyde

✍ Scribed by Y.G. Smeyers; A. Hernández-Laguna; M.J. Martín-Delgado; M.J. Macedo; M.I. Suero


Book ID
113256982
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
498 KB
Volume
210
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES


AB initio study of the internal rotation
✍ Carlo Petrongolo 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 389 KB

Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.

Asymmetry in methyl group of ethane duri
✍ Mastryukov, Vladimir S.; Samdal, Svein 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 2 views

Computational studies of the minimum energy pathway for internal rotation of a methyl group are often made by constraining one dihedral angle at a sequence of values and optimizing all other parameters. When this is done, the methyl group adopts an asymmetric configuration at intermediate values of