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The role played by head–tail configuration on the molecular weight distribution of α-cyclodextrin tubes

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Abstract

Supramolecular complexes consisting of cyclic molecules, such as cyclodextrins (CD), and polymeric chains have attracted considerable attention, being addressed in literature as novel molecular assembly. The so-called molecular tube (MT), synthesized by cross-linking adjacent α-CD in a polyrotaxane, is expected to act as host for large molecules in inclusion processes. In addition, these tubes can also be used as building-blocks in the formulation of novel materials. Molecular tubes constructed with α-cyclodextrin are obtained as a mixture containing entities with various molecular weights, and the molecular features determining the tube size distribution are not completely understood. In this paper, we propose the use of a statistical procedure based on binary numbers to examine the MT formation process. A complete analysis of the distinct orientations between cyclodextrin’s units was made and, in the light of the approximations of our model, we pointed out, on quantitative basis, that the molecular weight distribution of α-cyclodextrin MTs can be explained assuming imperfections in the cross-linking process due to the existence of head-to-tail (HT) arrangements in the polyrotaxanes employed in synthesis.

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Acknowledgements

The authors would like to thank the Brazilian agencies CNPq (Conselho Nacional de Desenvolvimento Científico e Tecnológico) and FAPEMIG (Fundação de Amparo à Pesquisa do Estado de Minas Gerais) for financial support. This work is part of the project PRONEX-FAPEMIG/EDT-537/05.

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Authors and Affiliations

  1. LQC-MM: Laboratório de Química Computacional e Modelagem Molecular, Departamento de Química, ICEx, Universidade Federal de Minas Gerais (UFMG), Campus Universitário, Pampulha, Belo Horizonte, MG, 31270-901, Brazil

    Cleber P. A. Anconi, Clebio S. Nascimento Jr. & Wagner B. De Almeida

  2. NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE, Universidade Federal de Juiz de Fora (UFJF), Campus Universitário, Martelos, Juiz de Fora, MG, 36036-900, Brazil

    Hélio F. Dos Santos

  3. Núcleo de Estudos em Química Computacional (NEQC), Departamento de Química – ICE, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, CEP 36.036-330, Brazil

    Hélio F. Dos Santos

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  1. Cleber P. A. Anconi
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  2. Clebio S. Nascimento Jr.
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  3. Wagner B. De Almeida
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  4. Hélio F. Dos Santos
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Correspondence to Hélio F. Dos Santos.

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Anconi, C.P.A., Nascimento, C.S., De Almeida, W.B. et al. The role played by head–tail configuration on the molecular weight distribution of α-cyclodextrin tubes. J Incl Phenom Macrocycl Chem 60, 25–33 (2008). https://doi.org/10.1007/s10847-007-9348-6

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  • DOI: https://doi.org/10.1007/s10847-007-9348-6

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