✍ Scribed by Schultz, György ;Hargittai, Istvăan ;Doerner, Thomas ;Gleiter, Rolf
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Electron diffraction / Gas-crystal structure comparison / Conformation
The molecular structure of 1,3-diphenylpropane-1,2,3-trione (diphenyl triketone) has been determined by gas-phase electron diffraction at 130°C nozzle temperature. It has been found that the phenyl rings are nearly coplanar with the adjacent carbonyl groups, and the two Cph-C ( 0 ) -C(0) -C ( 0 ) dihedral angles are -129.5 f 0.8 and -107.1 f 0.8" (0" corresponds to the syn form). Bond distances (rg, A) and bond angles (deg) with estimated total errors are C -H 1.105 f 0.006, 0 = C 1.213 f 0.003, (Cph-Cph) 1.404 f 0.003, Cph-C(0) 1.478 i 0.005, C(0)-C(0) 1.558 f 0. 004,C,,120.0 f 0.3,
Although there is a general agreement between the gas-phase and crystal molecular structures there are some notable differences. One of the benzene rings is slightly turned about the Cph -C(0) axis in the opposite direction in the gas molecule as compared to the crystal.
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