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Ab initio MO study of the internal rotation process in α-chlorinated picolines

✍ Scribed by Rois Benassi; Claudio Bertarini; Ferdinando Taddei


Book ID
114142023
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
835 KB
Volume
389
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