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Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups

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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.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, 192/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation

    D. V. Steglenko & V. I. Minkin

  2. A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, 8 ul. Akad. Arbuzova, 420088, Kazan, Russian Federation

    I. S. Ryzhkina & A. I. Konovalov

  3. Southern Research Center, Russian Academy of Sciences, 41 ul. Chekhova, 344006, Rostov-on-Don, Russian Federation

    A. G. Starikov & V. I. Minkin

Authors
  1. D. V. Steglenko
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  2. I. S. Ryzhkina
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  3. A. I. Konovalov
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  4. A. G. Starikov
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  5. V. I. Minkin
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Corresponding author

Correspondence to D. V. Steglenko.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 0047—0053, January, 2016.

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Steglenko, D.V., Ryzhkina, I.S., Konovalov, A.I. et al. Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups. Russ Chem Bull 65, 47–53 (2016). https://doi.org/10.1007/s11172-016-1263-9

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  • DOI: https://doi.org/10.1007/s11172-016-1263-9

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