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Journal of Structural Chemistry

, Volume 59, Issue 8, pp 1804–1809 | Cite as

Synthesis, Characterization, and Computional Studies of Triazatetracyclo Acetamide

  • F. OdameEmail author
  • E. C. Hosten
  • Z. R. Tshentu
Article
  • 8 Downloads

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.

Keywords

triazatetracyclic acetyl chloride frontier orbital HOMO–LUMO 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Department of ChemistryNelson Mandela Metropolitan UniversityPort ElizabethSouth Africa

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