Computational, Structural and Spectroscopic Investigations of Two Polymorphs of 5,7-Dinitro-8-(N-phenylamino) Quinoline

摘要

abstract_textpTwo polymorph modifications of 5,7-dinitro-8-(N-phenylamino) quinoline (DNPAQ) are isolated in the form of single crystals and studied by experimental and theoretical methods. According to the X-Ray analysis on single crystals, the two modifications differ by the twist angle between the nitro-group and the quinoline fragment and the type of molecular packing in the crystals. The theoretical modeling of both polymorphs is performed. The DNPAQ molecular structures of the dimers of neighboring molecules in the polymorphs did not indicate the existence of a significant charge transfer./p/abstract_text