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Beilstein J. Org. Chem. 2021, 17, 385–395, doi:10.3762/bjoc.17.34
Graphical Abstract
Figure 1: 5-Aminotetrazole derivatives.
Scheme 1: Synthesis of tetrazolium-5-aminides.
Scheme 2: N-Functionalizations of 1,3-disubstituted tetrazolium-5-aminides 8a,b.
Figure 2: Molecules of compounds 8a, 10, 11a, and the bistetrazolium cation 9, with displacement ellipsoids d...
Scheme 3: Possible Lewis structures for the molecule of 8a, with non-Lewis occupancies as % of the total elec...
Figure 3: Experimental (a) and TD-tHCTHhyb/6-311+G(2d,p) calculated (b) UV–vis spectra of compound 8a in diff...
Figure 4: Model structures of 8a used for the calculations of the UV–vis spectra: a) In n-hexane and THF, b) ...
Figure 5: NPA charges (left) and MESP contour map (right) for the molecule of 8a.
Figure 6: The calculated plots in n-hexane of a) HOMO, b) LUMO, c) electron density difference between the S1...
Figure 7: The calculated plots in water of a) HOMO, b) LUMO, c) electron density difference between the S1 an...