Mechanism of noncatalytic synthesis of tris(hydroxymethyl)phosphine. Nonempirical quantum-chemical approach |
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Authors: | L. I. Grekov D. P. Kalinkin A. O. Litinskii |
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Affiliation: | 1.Volgograd State Technical University,Volgograd,Russia |
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Abstract: | The gas-phase reaction of the synthesis of tris(hydroxymethyl)phosphine from phosphine and formaldehyde was studied using a calculation scheme based on the density functional theory with hybrid exchange-correlation functional B3LYP in the 6–311++G** basis. The reaction was shown to proceed with the participation of unstable intermediates containing three-membered ring. The transformation into final products includes opening of the three-membered ring and intramolecular proton transfer. The results can be useful at selecting catalysts and for explaining the mechanism of the catalytic reaction of tris(hydroxymethyl)phosphine synthesis. |
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