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Shape and location of multiple charge carriers in linear π-electron systems

2013; Wiley; Volume: 114; Issue: 6 Linguagem: Inglês

10.1002/qua.24585

ISSN

1097-461X

Autores

O. S. Nychyporenko, Olga P. Melnyk, O.O. Viniychuk, Т. М. Pinchuk-Rugal, Volodymyr A. Brusentsov, O. L. Pavlenko, О. P. Dmytrenko, М. P. Kulish, O.D. Kachkovsky,

Tópico(s)

Nonlinear Optical Materials Research

Resumo

International Journal of Quantum ChemistryVolume 114, Issue 6 p. 416-428 Full Paper Shape and location of multiple charge carriers in linear π-electron systems Oleg S. Nychyporenko, Oleg S. Nychyporenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlga P. Melnyk, Olga P. Melnyk Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlexandr O. Viniychuk, Olexandr O. Viniychuk Color and Structure of Organic Compounds, Department of Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanska Street, 03660 Kyiv, UkraineSearch for more papers by this authorTetiana M. Pinchuk-Rugal, Tetiana M. Pinchuk-Rugal Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorVolodymyr A. Brusentsov, Volodymyr A. Brusentsov Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorElena L. Pavlenko, Corresponding Author Elena L. Pavlenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineE-mail: [email protected]Search for more papers by this authorOksana P. Dmytrenko, Oksana P. Dmytrenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorNikolay P. Kulish, Nikolay P. Kulish Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlexiy D. Kachkovsky, Olexiy D. Kachkovsky Color and Structure of Organic Compounds, Department of Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanska Street, 03660 Kyiv, UkraineSearch for more papers by this author Oleg S. Nychyporenko, Oleg S. Nychyporenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlga P. Melnyk, Olga P. Melnyk Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlexandr O. Viniychuk, Olexandr O. Viniychuk Color and Structure of Organic Compounds, Department of Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanska Street, 03660 Kyiv, UkraineSearch for more papers by this authorTetiana M. Pinchuk-Rugal, Tetiana M. Pinchuk-Rugal Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorVolodymyr A. Brusentsov, Volodymyr A. Brusentsov Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorElena L. Pavlenko, Corresponding Author Elena L. Pavlenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineE-mail: [email protected]Search for more papers by this authorOksana P. Dmytrenko, Oksana P. Dmytrenko Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorNikolay P. Kulish, Nikolay P. Kulish Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Street, 01601 Kyiv, UkraineSearch for more papers by this authorOlexiy D. Kachkovsky, Olexiy D. Kachkovsky Color and Structure of Organic Compounds, Department of Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanska Street, 03660 Kyiv, UkraineSearch for more papers by this author First published: 23 November 2013 https://doi.org/10.1002/qua.24585Citations: 7Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract We have performed a quantum-mechanical study of a series of neutral polyenes, their multiply charged ions, and related ionic polymethines with a closed electron shell, using different methods/basis with/without electron correlations. The study shows that a multiple injection of charge carriers into a collective system of π-electrons causes a formation of distinctive electron levels in the energy gap along with a simultaneous regular gap shift in accordance to the number of injected carriers. Each charge generates its own solitonic electron density alternation wave on adjacent carbon atoms, as well as similar bond length and valence angle alternation waves. Established regularities in charge distribution and variations of bond lengths and valence angles may be used in the molecular design of organic semiconducting materials. © 2013 Wiley Periodicals, Inc. References 1G. Bach, S. 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