Browsing by Subject "DFT calculation"
Now showing items 1-3 of 3
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Article
On the use of the BLYP functional for the DFT calculation of graphite-hydrogen systems
(2010)This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite-hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable -C2H3 group ...
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Article
Some cyclization reactions of 1,3-diphenylbenzo[e][1,2,4]triazin-7(1H)-one: Preparation and computational analysis of non symmetrical zwitterionic biscyanines
(2012)Regioselective nucleophilic addition of bisnucleophiles 1,2-benzenediamine, 2-amino-benzenethiol, and N-phenyl-1,2-benzenediamine to 1,3-diphenylbenzo[e] [1,2,4]triazin-7(1H)-one (1) at C6 followed by intramolecular ...
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Article
Synthesis of new photosensitive H2BBQ2+[ZnCl4]2−/[(ZnCl)2(μ-BBH)] complexes, through selective oxidation of H2O to H2O2
(2017)A new two-electron photosensitizer, H2BBQ2+[ZnCl4]2−/[(ZnCl)2(μ-BBH)] (BBQ stands for 2,5-bis[bis(pyridin-2-ylmethyl)amino]-1,4-quinone and BBH stands for 2,5-bis[bis(pyridin-2-ylmethyl)amino]-1,4-hydroquinone), has been ...