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Ab Initio Study of the Magneto-Optical Rotation of Diastereoisomers

โœ Scribed by Mathias Kula; Chiara Cappelli; Sonia Coriani; Antonio Rizzo


Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
507 KB
Volume
9
Category
Article
ISSN
1439-4235

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๐Ÿ“œ SIMILAR VOLUMES


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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.

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The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described

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