Computational, Structural and Spectroscopic Investigations of Two Polymorphs of 5, 7‐Dinitro‐8‐(N‐phenylamino)Quinoline. Issue 45 (2nd December 2019)

• Record Type: Journal Article
• Authors: Strashnov, Pavel V.; Tkachev, Valeriy V.; Utenyshev, Andrey N.; Kazachenko, Vladimir P.; Kovalchukova, Olga V.
• Is Part Of: ChemistrySelect. Volume 4:Issue 45(2019)
• Page Start: 13115
• Page End: 13122
• Publication Date: 2019-12-02
• Subjects: charge transfer -- 5, 7-dinitro-8-(N-phenylamino) quinoline -- polymorph modifications -- spectral characteristics -- theoretical modeling; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201902804
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: Two 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. Abstract : Two novel colored modifications of the organic intramolecular charge transfer complexes of 5, 7‐dinitro‐8‐(N‐phenylamino) quinoline were isolated and characterized by X‐Ray diffraction analysis, IR, and UV‐VIS spectroscopic data. The nature of intramolecular interactions was described by the QTAIM theoretical modeling.