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Conformational and solid-state studies of diphenyl 1-hydroxy-1-phenylethylphosphonate

✍ Scribed by Thomas M. Lane; Steven M. Levsen; Maciej K. Tasz; Sheldon E. Cremer; M. Sakhawat Hussain; Mazhar-ul-Haque

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
668 KB
Volume
7
Category
Article
ISSN
1042-7163

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✦ Synopsis

The crystal structure of the title compound, diphenyl 1 -hydroxy-1-phenylethylphosphonate (l), was determined by the single-crystal X-ray diffraction method. The crystallographic data for 1 are as follow: C,,H,,O,P, M, = 354.34, monochic, P2,/n, a = 9.787(1) A, b = 20.235(1) A, c = 9.797(1) A, p = 106.18(3)", V = 1863.3(4) A3, Z = 4, Dcalc = 1.26 g/ em3, i(Mo-Ku) = 0.71073 A, p = 1.6 ern-', F(000) = 744, R = 0.018, and R, = 0.032 for 2258 observed reflections. The solid-state structure in a dimeric packing mode exhibits intermolecular hydrogen bonding of the type P = 0. . -H-0. Infrared solution studies (CCl,) indicate that upon high dilution (lo-, M ) the dimers completely dissociate to give conformers with and without intramolecular hydrogen bonds. Theoretical studies (PM3) were undertaken to determine the energy profile about the P-C torsional angle, which exhibited low energy barriers to rotation with no clear minimum energy conformation.

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