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A computational study on the effect of fluorine substitution in LiBH4

✍ Scribed by Marta Corno; Eugenio Pinatel; Piero Ugliengo; Marcello Baricco


Book ID
116607642
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
767 KB
Volume
509
Category
Article
ISSN
0925-8388

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πŸ“œ SIMILAR VOLUMES


Effect of fluorine substitution on the p
✍ Fabio Pichierri πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 264 KB

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