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Crystallographic studies and physico-chemical properties of ?-electron compounds. Part I. Crystal and molecular structure of 6-N,N-diacetylaminochrysene (DAAC)
Wieckowski, Tadeusz,Krygowski, Tadeusz M.
, p. 1622 - 1629 (2007/10/02)
The molecules of 6-N,N-diacetylaminochrysene, C22H17NO2, crystallize in orthorhombic space group Pbca with a=15.120(1) Angstroem, b=7.8706(9) Angstroem, and c=28.504(2) Angstroem, Z=8, V=3392.3(6) Angstroem3, Dx=1.28 gcm-3.The structure was essentially solved by direct phase determination with assistance of Fourier and difference Fourier maps and finally was refined to R=0.050 for 2320 reflections.The DAA-group is almost perpendicular to the plane of chrysene moiety.The simple harmonic oscillator model for calculating the stabilization energy of ?-electron systems by means of negative value of energy deformation necessary to transform the real molecule (or its fragments) to its Kekule structure is presented.To shows high delocalization of ?-electrons in both independent ?-electron systems of DAAC molecule: the DAA-group and the chrysene moiety.
