Abstract
It is known that nano-objects significantly affect the physical and chemical characteristics of the encapsulated molecules and can essentially change the properties of the latter [1]. In particular, earlier we have shown using computer simulation [2] that the inversion barrier of ammonia encapsulated into nanotube increases by 2.5–5.8 times compared with the free molecule. In this work the conformational behavior of the ethane molecules encapsulated into fullerene C60 sphere was first investigated using the semi-empirical DOI: 10.1134/S1070363213060273
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