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Information × Registration Number 2117U002151, Article popup.category Thesis Title popup.author popup.publication 01-01-2017 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/64085 popup.publisher Sumy State University Description 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. popup.nrat_date 2025-05-12 Close