Email this article Synthesis, Characterization, and Computional Studies of Triazatetracyclo Acetamide
- Authors: Odame F.1, Hosten E.C.1, Tshentu Z.R.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 59, No 8 (2018)
- Pages: 1804-1809
- Section: Article
- URL: https://journal-vniispk.ru/0022-4766/article/view/161797
- DOI: https://doi.org/10.1134/S0022476618080073
- ID: 161797
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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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About the authors
F. Odame
Department of Chemistry
Author for correspondence.
Email: felixessah15@gmail.com
South Africa, Port Elizabeth
E. C. Hosten
Department of Chemistry
Email: felixessah15@gmail.com
South Africa, Port Elizabeth
Z. R. Tshentu
Department of Chemistry
Email: felixessah15@gmail.com
South Africa, Port Elizabeth
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