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Density functional theory study of the inner hydrogen atom transfer in metal-free porphyrins: Meso-substitutional effects

✍ Scribed by Yuexing Zhang; Ping Yao; Xue Cai; Hui Xu; Xianxi Zhang; Jianzhuang Jiang

Book ID: 108181088
Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 319 KB
Volume: 26
Category: Article
ISSN: 1093-3263
DOI: 10.1016/j.jmgm.2006.12.008

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✍ Fabio Pichierri 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 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