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Structures and spectra of complexes of tetra-tetrazole macrocycle with organic contaminants

  • Structure of Matter and Quantum Chemistry
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Abstract

The binding affinities of the tetra-tetrazole macrocycle to organic contaminants were studied using density function theory (DFT) at B3LYP/6-31G(d, p) level after the basis set superior error (BSSE). The host molecule shows the binding affinity to the guest molecules owing to the formation of the hydrogen bonds. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the complexes were calculated using INDO/CIS method. The first absorption bands in the electronic spectra of most of the complexes, compared with that of the host, are red-shifted. The chemical shifts of the carbon atoms with sp 3 hybridization in the host, calculated at B3LYP/6-31G(d) level, are basically shifted upwards. The complex formed by the host and acrolein exhibits the aromaticity although the host shows the anti-aromaticity.

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Authors and Affiliations

  1. Department of Chemistry, Zhejiang University, Hangzhou, China

    Yifei Teng, Jingshan Du, Junbo Xu, Qiwen Teng & Shi Wu

  2. Department of Chemistry, Jilin University, Changchun, China

    Yifei Teng

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  1. Yifei Teng
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  2. Jingshan Du
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  3. Junbo Xu
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  4. Qiwen Teng
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  5. Shi Wu
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Correspondence to Shi Wu.

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Teng, Y., Du, J., Xu, J. et al. Structures and spectra of complexes of tetra-tetrazole macrocycle with organic contaminants. Russ. J. Phys. Chem. 89, 1041–1046 (2015). https://doi.org/10.1134/S0036024415060357

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  • DOI: https://doi.org/10.1134/S0036024415060357

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