Conformational analysis of 1,3-dioxane in nanotubes
- Авторлар: Kuznetsov V.V.1,2
-
Мекемелер:
- Ufa State Aviation Technical University
- Ufa State Petroleum Technological University
- Шығарылым: Том 52, № 11 (2016)
- Беттер: 1686-1691
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-4280/article/view/215332
- DOI: https://doi.org/10.1134/S1070428016110233
- ID: 215332
Дәйексөз келтіру
Аннотация
Computer simulation of conformational transformations of 1,3-dioxane molecule within model single-walled carbon nanotubes (hybrid DFT-method PBE/3ζ) showed that the nanosystem considerably affects the conformational equilibrium and the nature of the main minimum on PES, first of all, because of its diameter. The decrease in the latter led to unusual shift of the conformational equilibrium of 1,3-dioxane to the side of 2,5-twist-form.
Авторлар туралы
V. Kuznetsov
Ufa State Aviation Technical University; Ufa State Petroleum Technological University
Хат алмасуға жауапты Автор.
Email: kuzmaggy@mail.ru
Ресей, ul. K. Marksa 12, Ufa, 450008 Bashkortostan; Ufa, Bashkortostan
Қосымша файлдар
