Optimized structures and proton affinities of fluorinated dimethyl ethers: an ab initio study
โ Scribed by Victoria B. Orgel; David W. Ball; Michael J. Zehe
- Book ID
- 114142192
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 601 KB
- Volume
- 417
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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3G eqtiilibhium geome,tnies 6 v h methaxy ethene, I-I-dimethaxy ethene, t h e i h t k i o aMaeog6 M w e l l M d o t t h e cumuponding C-pho.tonated species ahe h e p v h t e d . &zing a b U e s 06 m d h o x y and thiarnethoxy ghOUp6 me discused in tm 06 calculated ph0-.tun a 6 6 i U e ~.
The proton affinities of imidazole, oxazole, and thiazole rings, relevant to the binding of lexitropsins that contain these rings to the minor groove of DNA, are calculated using ab initio (Hartree-Fock) calculations. It is found that the proton affinities decrease in the order imidazole, oxazole, t