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Ab Initio Studies on the Mechanism of the Size-Dependent Hydrogen-Loss Reaction in Mg+(H2O)n

✍ Scribed by Chi-Kit Siu; Zhi-Feng Liu


Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
432 KB
Volume
8
Category
Article
ISSN
0947-6539

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Ab initio calcdations at the MP2/6-31G\*//HF/3-21G\* level have been carried out to study Eels-Alder reactions of 2-substituted-1,3-dienes with s u l h dioxide. The CH ... 0 electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/en