Email this article Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups
- Authors: Steglenko D.V.1, Ryzhkina I.S.2, Konovalov A.I.2, Starikov A.G.3, Minkin V.I.1,3
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Affiliations:
- 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
- Issue: Vol 65, No 1 (2016)
- Pages: 47-53
- Section: 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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Abstract
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.
About the authors
D. V. Steglenko
Institute of Physical and Organic Chemistry, Southern Federal University
Author for correspondence.
Email: sting@ipoc.sfedu.ru
Russian Federation, 192/2 prosp. Stachki, Rostov-on-Don, 344090
I. S. Ryzhkina
A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Russian Federation, 8 ul. Akad. Arbuzova, Kazan, 420088
A. I. Konovalov
A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Russian Federation, 8 ul. Akad. Arbuzova, Kazan, 420088
A. G. Starikov
Southern Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Russian Federation, 41 ul. Chekhova, Rostov-on-Don, 344006
V. I. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Research Center, Russian Academy of Sciences
Email: sting@ipoc.sfedu.ru
Russian Federation, 192/2 prosp. Stachki, Rostov-on-Don, 344090; 41 ul. Chekhova, Rostov-on-Don, 344006
