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

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. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

Authors
Strashnov P.V. 1 , Tkachev V.V.2 , Utenyshev A.N. 3, 4 , Kazachenko V.P.2 , Kovalchukova O.V. 1
Journal
ChemistrySelect
Publisher
Wiley-Blackwell
Number of issue
45
Language
English
Pages
13115-13122
Status
Published
Link
External link
DOI
10.1002/slct.201902804
Volume
4
Year
2019
Organizations
  • 1 Peoples' Friendship university of Russia (RUDN University), 6, Miklukho-Maklaya street, Moscow, 117198, Russian Federation
  • 2 Institute of Physiologically Active Substances RAS, 1, Severny Drive, Chernogolovka, Moscow region, 142432, Russian Federation
  • 3 Semenov Institute of Problems of Chemical Physics RAS, 1, Academician Semenov avenue, Chernogolovka, Moscow region, 142432, Russian Federation
  • 4 Sechenov First Moscow State Medical University, Trubetskaya st. 8–2, Moscow, 119991, Russian Federation
Keywords
5,7-dinitro-8-(N-phenylamino) quinoline; charge transfer; polymorph modifications; spectral characteristics; theoretical modeling
Date of creation
24.12.2019
Date of change
24.12.2019
Short link
https://repository.rudn.ru/en/records/article/record/54810/
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