Abstract
The thermodynamic functions and equilibrium constants of the reactions of nickel(II) chloride deactivation with phosphine and of synthesis of hydroxymethylphosphines and the possible structures of mixed-ligand complexes of Ni(II), Pd(II), and Pt(II) chlorides under the conditions of liquid-phase catalytic synthesis of tris(hydroxymethyl)phosphine were determined by quantum-chemical methods. The calculations were performed using B3LYP hybrid density functional and LANL2DZ basis set, taking into account the hydration effects. The calculation results gave insight into the primary step of the reaction of phosphine with formaldehyde in the presence of catalysts.
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Translated from Zhurnal Prikladnoi Khimii, No. 7, pp. 919–926, January, 2021 https://doi.org/10.31857/S0044461821070148
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Grekov, L.I. Deactivation and Activation of Coordination Catalysts in Liquid-Phase Synthesis of Tris(hydroxymethyl)phosphine. Russ J Appl Chem 94, 969–976 (2021). https://doi.org/10.1134/S1070427221070156
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DOI: https://doi.org/10.1134/S1070427221070156