Abstract
In keeping with the calculations of thermodynamic characteristics of possible transformations of tris(hydroxymethyl)phosphine in the framework of DFT-approach using hybrid exchange-correlation functional B3LYP with the basis 6–311++G** the probability of transformation of tris(hydroxymethyl)phosphine at the temperature below 350 K into methylbis(hydroxymethyl)phosphine oxide is higher than the conversion into methyl(hydroxymethyl)phosphine oxide, and at the temperature over 350 K the trend is opposite. The probability of the formation of a heterocyclic dimer at the temperature over 300 K is somewhat lower and of bis(hydroxymethyl)phosphine in the temperature range 250–550 K is significantly lower.
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Original Russian Text © L.I. Grekov, A.O. Litinskii 2014, published in Zhurnal Organicheskoi Khimii, 2014, Vol. 50, No. 8, pp. 1106–1111.
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Grekov, L.I., Litinskii, A.O. Quantum-chemical investigation of thermal transformations of tris(hydroxymethyl)phosphine. Russ J Org Chem 50, 1087–1092 (2014). https://doi.org/10.1134/S107042801408003X
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DOI: https://doi.org/10.1134/S107042801408003X