Quantum-chemical investigation of thermal transformations of tris(hydroxymethyl)phosphine

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.