Charge Transfer Complexes of 1,3,6-Trinitro-9,10-phenanthrenequinone with Polycyclic Aromatic Compounds.

Roman Linko, Michael Ryabov, Pavel Strashnov, Pavel Dorovatovskii, Victor Khrustalev, Victor Davydov

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Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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6 authors.

Roman LinkoFaculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.ORCID 0000-0002-6298-4733

Michael RyabovFaculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.

Pavel StrashnovFaculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.

Pavel DorovatovskiiKurchatov Complex for Synchrotron and Neutron Investigations, National Research Center "Kurchatov Institute", 123182 Moscow, Russia.

Victor KhrustalevFaculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.ORCID 0000-0001-8806-2975

Victor DavydovFaculty of Science, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Street, 117198 Moscow, Russia.

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6 · The paper itself

Abstract

Understanding the interactions of organic donor and acceptor molecules in binary associates is crucial for design and control of their functions. Herein, we carried out a theoretical study on the properties of charge transfer complexes of 1,3,6-trinitro-9,10-phenanthrenequinone (PQ) with 23 aromatic π-electron donors. Density functional theory (DFT) was employed to obtain geometries, frontier orbital energy levels and amounts of charge transfer in the ground and first excited states. For the most effective donors, namely, dibenzotetrathiafulvalene, pentacene, tetrathiafulvalene, 5,10-dimethylphenazine, and tetramethyl-p-phenylenediamine, the amount of charge transfer in the ground state was shown to be 0.134-0.240 e

Indexed as

1,3,6-trinitro-9,10-phenanthrenequinoneanthracenecharge transfer complexDFTX-ray diffraction

Identifiers

PMID34770800

DOI10.3390/molecules26216391

PMCPMC8588456

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