Possible route of the merocyanine-spiropyran transition

Kovalenko, O.A.; Belous, D.A.; Lopatkin, Yurii Mykhailovych; Kondratenko, P.O.

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Title	Possible route of the merocyanine-spiropyran transition
Authors	Kovalenko, O.A. Belous, D.A. Lopatkin, Yurii Mykhailovych Kondratenko, P.O.
ORCID	http://orcid.org/0000-0001-8913-2816
Keywords	quantum-mechanical research квантово-механічне дослідження квантово-механическое исследование high-tech device високотехнологічний пристрій высокотехнологичное устройство spiropranan спіропіран спиропиран
Type	Conference Papers
Date of Issue	2017
URI	http://essuir.sumdu.edu.ua/handle/123456789/64085
Publisher	Sumy State University
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Citation	Possible route of the merocyanine-spiropyran transition [Текст] / О.А. Kovalenko, D.А. Belous, Yu.M. Lopatkin, P.O. Kondratenko // Фізика, електроніка, електротехніка : матеріали та програма науково-технічної конференції, м. Суми, 17-21 квітня 2017 р. / Відп. за вип. С.І. Проценко. – Суми : СумДУ, 2017. – С. 54.
Abstract	Modern nanotechnological revolution is based on the use of bistable molecules and molecular ensembles as basic elements of high-tech devices. In this work quantum-mechanical investigations of the potential surface merocyanine-spiropyran transformation were carried out. Under dark conditions, such transition will be possible when potential barrier with height ~ 0.7 eV is overcomed. Rotating the phenyl moiety relative to the plane of the molecule by 90 ° without simultaneously changing all other parameters of the molecule (optimization of the molecular structure) increases the molecule's energy by 1.376 eV.
Appears in Collections:	Наукові видання (ЕлІТ)