Abstract
The novel triphosphonic ester 1,3,5-[P(O)( i-PrO) 2] 3C 6H 3 ( 1) was synthesized and fully characterized including single crystal X-ray diffraction analysis. Crystallization in the presence of CHCl 3 gave the corresponding solvate, 1·CHCl 3, which shows moderate C–H⋯OP hydrogen bonding. The hydrogen bond strength in 1·CHCl 3 and the model compound [P(O)( i-PrO) 2]C 6H 5·CHCl 3 ( 2·CHCl 3) were analyzed using RHF, DFT and MP2 methods. The calculated C–H⋯OP hydrogen bond strength is in the range 5–6 kcal mol −1, which is comparable with hydrogen bond strength in the water dimer but higher than in comparable C–H⋯OC aggregates.
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