Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25755
Abstract: In this article, the Lewis acidic character within a series of Zn‐Sal(ph)en complexes is reviewed and revisited. Besides traditional analyses found in the literature, conceptual density functional theory descriptors are used to assess this acidic… read more here.
Keywords: dual descriptor; coordination; sal; chemistry ... See more keywords
Dual-Descriptor Tailoring: The Hydroxyl Adsorption Energy-Dependent Hydrogen Evolution Kinetics of High-Valance State Doped Ni3N in Alkaline Media
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DOI: 10.1021/acscatal.9b01637
Abstract: The requirement of both water discharge and hydrogen adsorption free energy restricts the activity of most electrocatalysts for hydrogen evolution reaction (HER) in alkaline medium. Herein, the dua... read more here.
Keywords: adsorption; dual descriptor; energy; hydrogen ... See more keywords
The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine
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DOI: 10.3389/fchem.2022.869110
Abstract: The Janus–faced ligand behavior of diiodine (I2) was evidenced after applying the dual descriptor (DD or second-order Fukui function), thus providing additional support to the work performed by Rogachev and Hoffmann in 2013. Along with… read more here.
Keywords: descriptor reveals; dual descriptor; janus faced; diiodine ... See more keywords