Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups
- Авторы: Steglenko D.1, Ryzhkina I.2, Konovalov A.2, Starikov A.3, Minkin V.1,3
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Учреждения:
- Institute of Physical and Organic Chemistry, Southern Federal University
- A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences
- Southern Research Center, Russian Academy of Sciences
- Выпуск: Том 65, № 1 (2016)
- Страницы: 47-53
- Раздел: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/236810
- DOI: https://doi.org/10.1007/s11172-016-1263-9
- ID: 236810
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Аннотация
The self-assembly of tetrathiacalix[4]arene and tetraoxacalix[4]arene molecules functionalized by hydrazide groups was studied by DFT calculations at B3LYP/6-31G(d,p) level. The calculations were performed for the cone and 1,3-alternate conformations. The associates of calix[4]arenes in the cone conformation are stabilized by multiple hydrogen bonds with inclusion of all hydrazide groups in the formation of the globule, which suppresses the formation of extended structures.
Об авторах
D. Steglenko
Institute of Physical and Organic Chemistry, Southern Federal University
Автор, ответственный за переписку.
Email: sting@ipoc.sfedu.ru
Россия, 192/2 prosp. Stachki, Rostov-on-Don, 344090
I. Ryzhkina
A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Россия, 8 ul. Akad. Arbuzova, Kazan, 420088
A. Konovalov
A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Россия, 8 ul. Akad. Arbuzova, Kazan, 420088
A. Starikov
Southern Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Россия, 41 ul. Chekhova, Rostov-on-Don, 344006
V. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Россия, 192/2 prosp. Stachki, Rostov-on-Don, 344090; 41 ul. Chekhova, Rostov-on-Don, 344006