Synthesis, Characterization, and Computional Studies of Triazatetracyclo Acetamide View Full Text


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Article Info

DATE

2018-12

AUTHORS

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

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. More... »

PAGES

1804-1809

References to SciGraph publications

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URI

http://scigraph.springernature.com/pub.10.1134/s0022476618080073

DOI

http://dx.doi.org/10.1134/s0022476618080073

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111224341


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