Theoretical study of the reaction 2,5-dimethylfuran+H→products
✍ Scribed by Sirjean, Baptiste; Fournet, René
- Book ID
- 123308704
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 680 KB
- Volume
- 34
- Category
- Article
- ISSN
- 1540-7489
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## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6‐311+G(d,p) and B3LYP/6‐311++G(2d,2p) levels. The single‐point energies were calculated using G3 and BMC‐CCSD methods based on B3LYP/6‐311++G(2
Density functional theory (B3LYP/6-31G\*) has been used to study the mechanism of deuterium/hydrogen exchange which is known to occur from mass spectrometric studies of D 2 plus FeC 5 H 6 ϩ . The computational results are in accord with the currently accepted mechanism. There is a fast equilibrium b