Diels–Alder Reactions of d-Glucose-Derived Dienophiles with Cyclopentadiene: A Computational Study
✍ Scribed by Silvina C. Pellegrinet; Marı́a Teresa Baumgartner; Rolando A. Spanevello; Adriana B. Pierini
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- French
- Weight
- 129 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0040-4020
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📜 SIMILAR VOLUMES
The multidentate Lewis acids B-octamethyl [12]-mercuracarborand-4 (1) and B-hexamethyl [9]mercuracarborand-3 (2) catalyze the Diels-Alder reaction of a thionoester 4 with cyclopentadiene. The reaction proceeds more rapidly when catalyzed with 1 and 2 than with monodentate bis(closo-9,12-dimethyl-1,2
191 a) Dr. A. Meyer, Stuttgart is thanked for the elemental analyses; b) Gd5CIVC2 is monoclinic, space group P2,/c (No. 14), a=918.2(3), b=1612.0(5), C = 1288.6(4) pm,/3= 119.86(2)"; Z = 4 ; R=0.026 with 3539 reflexions I > 2 a (I).
Diels᎐Alder reactions of cyclopentadiene with ethylene, acrylonitrile, and acrolein were theoretically studied using density functional methods. The results obtained were compared with those corresponding to ab initio methods. Density functional methods, using the B-LYP nonlocal functional, or hybri