Видання зареєстровані авторами шляхом самоархівування
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Item Possible route of the merocyanine-spiropyran transition(Sumy State University, 2017) Kovalenko, O.A.; Belous, D.A.; Lopatkin, Yurii Mykhailovych; Лопаткін, Юрій Михайлович; Лопаткин, Юрий Михайлович; Kondratenko, P.O.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.Item Potential Surface of Polymethine Dye Molecule in the optimized state(Sumy State University, 2016) Соломко, Віта Вікторівна; Соломко, Вита Викторовна; Solomko, Vita Viktorivna; Лопаткін, Юрій Михайлович; Лопаткин, Юрий Михайлович; Lopatkin, Yurii Mykhailovych; Logvinenko, A.Yu.; Kondratenko, P.A.Polymethine dyes (PMD) is widely used as sensitizers and as a convenient object for studying properties of chromophore systems. For research of PMD and the processes occurring in them, in this paper are applied quantum chemistry methods that are implemented using software package MOPAC2016, a well-established themselves with studies of complex molecules.Item Proton Transfer Route in Spiropyran M'olecule(Sumy State University, 2016) Коваленко, Ольга Андріївна; Коваленко, Ольга Андреевна; Kovalenko, Olha Andriivna; Лопаткін, Юрій Михайлович; Лопаткин, Юрий Михайлович; Lopatkin, Yurii Mykhailovych; Oblapenko, A.A.; Kondratenko, P.A.At present researches of photosensitive molecules become more popular. Such molecules are used as molecular switches, thermal and chemical sensors, etc. One of the brightest representatives of such molecules are spiropyrans. To identify the mechanism of photochromism processes of isomerization of the spiropyran molecules have been widely studied, but the influence of protonation on this process has been studied insufficiently.Item Prototype of Stable Molecular Switch(Sumy State University, 2016) Лопаткін, Юрій Михайлович; Лопаткин, Юрий Михайлович; Lopatkin, Yurii Mykhailovych; Malashenko, A.G.; Shevchenko, Yu.A.; Sakun, T.N.One of the goals of molecular electronics is search of structures that can serve as the memory elements, switches, transistors and etc. As molecular switch may be a molecule which has two conformations, the transition between them is made by an external exposure, for example, the electric field of different polarity. In order to work of element was stable, the molecule must has sufficiently high potential barrier between the two stable states.Item Biphenyl Molecules as Elements of Nanoelectronics in the Electric Field(Sumy State University, 2012) Лопаткін, Юрій Михайлович; Лопаткин, Юрий Михайлович; Lopatkin, Yurii Mykhailovych; Шовкопляс, Оксана Анатоліївна; Шовкопляс, Оксана Анатольевна; Shovkoplias, Oksana Anatoliivna; Kondratenko, P.O.This paper presents the results of investigations of the influence of the longitudinal and transverse electric field on the potential surface, the dipole moment and electronic spectra of the substituted biphenyl molecules that are offered for the role of the elements of nanoelectronics. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35480