The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge
✍ Scribed by Marcin Palusiak; Sílvia Simon; Miquel Solà
- Book ID
- 108088971
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 486 KB
- Volume
- 342
- Category
- Article
- ISSN
- 0301-0104
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## Abstract Proton NMR spectra were recorded and analysed for 1‐bromo‐4‐nitrobenzene, 2‐bromo‐5‐nitroluene, 3‐bromo‐6‐nitrotoluene and 2‐bromo‐5‐nitro‐__p__‐xylene, as well as for the corresponding compounds having __p__‐CH~3~C~6~H~4~S in place of Br. Chemical shifts and coupling constants generall
The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene
In an aromatic molecule, the chew6 ln the proton &amlcal ahlft wee aham to be proportional to the change ln n-electron charge denalty on the carbon l tac to which the hydrogen le bonded(l). For monoaubatltutod banxenea( III), howvar, thlr proportlonalltp l earae to hold only for the pare-proton shif