Kodolov, V. I. published the artcilePossibilities for calculating stretching vibrational frequencies of the phosphorus=oxygen-group for some alkyl(aryl) phosphonates and aryl phosphates, Name: Diethyltrichloromethylphosphonate, the publication is Zhurnal Prikladnoi Spektroskopii (1967), 7(3), 382-6, database is CAplus.
Spectra of alkyl and aryl phosphates and of arylphosphates were measured in the liquid phase and in Nujol in the region 900-1900 cm.-1 The exptl. P:O group frequencies γPO were compared with values obtained by the calculation of γPO from Griffin (γPO = 1198 + 16.8 Σπ) and Thomas (γPO = 930 + 40 Σσ*) equations, where σ* = Taft constant and π = the electronegativity of the substituent. The comparison of exptl. and calculated γPO showed in phosphonates a better agreement if the Thomas equation were applied. The lower difference is explained by higher accuracy owing to π value application. The σ* is not precise because the interaction mass substituent is not taken into account. Tables give the charges, bond lengths and angles, electrostatic forces, and σk values for H, Me, CCl3, CHCl2, CH2Cl, Et, and Ph substituents. The differences between exptl. and calculated γPO were the same by the application of both equations in arylphosphates because only an insignificant effect of substituent polarity can occur in the neighborhood of the phosphate group.
Zhurnal Prikladnoi Spektroskopii published new progress about 866-23-9. 866-23-9 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyltrichloromethylphosphonate, and the molecular formula is C5H10Cl3O3P, Name: Diethyltrichloromethylphosphonate.
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