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Synthesis, Characterization, and Computional Studies of Triazatetracyclo Acetamide

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An Erratum to this article was published on 01 January 2019

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Abstract

N-[(9E)-8,0 10,0 17-triazatetracyclo[8.7.0.02,7.011,18]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-9-ylidene] acetamide (I) is synthesized and characterized by spectroscopy, microanalysis, and single crystal X-ray diffractometry. Compound 1 crystallizes in the monoclinic space group P21/n with a = 17.5552(17) Å, b = 4.6163(4) Å, c = 17.7662(17) Å, β = 115.953(3)°, and Z = 4. The bond angles and bond lengths of the compound are computed using the density functional theory with B3LYP, BPW91, and wB97XD functionals and the 6-31G++(d,p) basis set. The frontier orbitals that contribute to the reactivity of triazatetracyclics are discussed.

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Change history

  • 23 April 2019

    In the original publication there was a typo in the title of the article. The correct title of the article is <Emphasis Type="Bold">SYNTHESIS, CHARACTERIZATION, AND COMPUTATIONAL STUDIES OF TRIAZATETRACYCLO ACETAMIDE</Emphasis>.

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Authors and Affiliations

  1. Department of Chemistry, Nelson Mandela Metropolitan University, Port Elizabeth, South Africa

    F. Odame, E. C. Hosten & Z. R. Tshentu

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  1. F. Odame
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  2. E. C. Hosten
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  3. Z. R. Tshentu
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Correspondence to F. Odame.

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Original Russian Text © 2018 F. Odame, E. C. Hosten, Z. R. Tshentu.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 59, No. 8, pp. 1868–1873, November-December, 2018.

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Odame, F., Hosten, E.C. & Tshentu, Z.R. Synthesis, Characterization, and Computional Studies of Triazatetracyclo Acetamide. J Struct Chem 59, 1804–1809 (2018). https://doi.org/10.1134/S0022476618080073

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