## 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 Sub-monolayer Growth of Pentacene
β Scribed by D. Choudhary; P. Clancy; R. Shetty; F. Escobedo
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 476 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1616-301X
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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
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 quantu
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