## Abstract A theoretical study of the properties of the linear LiH dimer was undertaken. In this dimer, an unusual type of hydrogen bonding (termed βinverseβ hydrogen bonding by some authors), which involves the hydrogen bonded molecule acting as an electron donor (rather than as a proton donor),
A Computational Study of the Stereoselective Decarboxylation in the Synthesis of Naproxen
β Scribed by Markus Drees; Lillian Kleiber; Martin Weimer; Thomas Strassner
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 124 KB
- Volume
- 2002
- Category
- Article
- ISSN
- 1434-193X
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β¦ Synopsis
The antiinflammatory drug Naproxen has been synthesized via several enantioselective routes. The recently published synthesis involving the asymmetric decarboxylation of 2-cyano-2-(6-methoxy-naphth-2-yl)propionic acid (H. Brunner, P. Schmidt, Eur. J. Org. Chem. 2000, 2119) was investigated by quantum-chemical calculations. It was found that the stereochemistry of the products was determined by a concerted protonation/decarboxylation reaction.
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The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based
## Abstract __Computational studies on the cyclization reactions of some polycyclic aromatic hydrocarbons (PAHs) were performed at the DFT level. Compounds C~26~H~14~ and C~24~H~14~, which show the connectivity of C~60~ fullerene fragments, were chosen as suitable models to study the formation of c
## Abstract For Abstract see ChemInform Abstract in Full Text.