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
Effects of fluorine substitution in the catechole ring. Anab-initioMO theoretical study
✍ Scribed by M. Hodoscek; T. Šolmajer
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 428 KB
- Volume
- 66
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The 13C chemical shifts of nine 2-X-substituted phenetol derivatives were measured together with the 13C chemical shifts of the corresponding X-monosubstituted benzenes. Using an additivity scheme, the ethoxy cisand transortho-SCSs (substituent chemical shifts) at C-6 and C-2, respectively, were det
Aromatic I3C chemical shifts are reported for a number of ortho-substituted anisoles. Quantitative determination of the substituent chemical shift (SCS) effects of the methoxy group with a fixed coplanar conformation on aryl carbon nuclei was achieved using experimental and theoretical methods. The