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How acid can become a dihydrogen complex in water? A DFT study
2021
Journal of Organometallic Chemistry
To accurate know the acidity of a dihydrogen molecule coordinated to a transition metal ion in water medium is an issue of interest in many areas, from electrochemistry to enzymes and catalysis. However, experimental determination of this magnitude is challenging, and very few values have been reported. In this article we describe a computational protocol, based on DFT calculations and employing a discretecontinuum solvent representation, to estimate pK a water of transition metal dihydrogen
doi:10.1016/j.jorganchem.2021.121957
fatcat:wbczsnputjadjj6wa4etjtqhpi