The high pressure behavior is investigated for the solid state form of 4-aminobenzophenone, an organic NLO chromophore. An iso-symmetric phase transformation is observed above 1.0 GPa and it is characterized by single crystal and powder X-ray diffraction and rationalized with calculations at the Density Functional Theory level, under periodic boundary conditions. The structural changes of the molecule and the packing are correlated with the second harmonic generation of this species. © The Royal Society of Chemistry 2011.
High pressure modification of organic NLO materials: Large conformational re-arrangement of 4-aminobenzophenone / E. Marelli, N. Casati, F. Gozzo, P. Macchi, P. Simoncic, A. Sironi. - In: CRYSTENGCOMM. - ISSN 1466-8033. - 13:22(2011), pp. 6845-6849. [10.1039/c1ce05742a]
High pressure modification of organic NLO materials: Large conformational re-arrangement of 4-aminobenzophenone
P. Macchi;A. Sironi
2011
Abstract
The high pressure behavior is investigated for the solid state form of 4-aminobenzophenone, an organic NLO chromophore. An iso-symmetric phase transformation is observed above 1.0 GPa and it is characterized by single crystal and powder X-ray diffraction and rationalized with calculations at the Density Functional Theory level, under periodic boundary conditions. The structural changes of the molecule and the packing are correlated with the second harmonic generation of this species. © The Royal Society of Chemistry 2011.
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