Gas phase reaction of phosphorus trichloride and methanol: Matrix isolation infrared and DFT studies

• Gas phase reaction of phosphorus trichloride and methanol was carried out.
• Products of the reaction were identified using matrix isolation infrared spectroscopy.
• Dichloro methyl phosphite and methyl chloride were the products formed in the reaction.
• DFT computations were carried out to corroborate the experimental results.

Gas phase reaction of phosphorus trichloride (PCl3) and methanol (CH3OH) was carried out with different ratios of PCl3:CH3OH:N2 (1:1:1000, 1:2:1000 and 1:3:1000) and the products were identified using matrix isolation infrared spectroscopy. For the 1:1 and 1:2 ratios of PCl3:CH3OH, dichloro methyl phosphite (DCMP) and methyl chloride (CH3Cl) were the products formed. Interestingly, only methyl chloride (CH3Cl) was observed for the 1:3 ratio of PCl3:CH3OH. DFT computations were carried out at B3LYP/6-311++G(d,p) level of theory to give insights into the formation of the reaction products. Based on the experimental findings and computations a reaction mechanism has been proposed through a nucleophilic substitution reaction to explain the formation of the products.

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