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1 article(s) from Budevich, Vladislav A

Mesoionic tetrazolium-5-aminides: Synthesis, molecular and crystal structures, UV–vis spectra, and DFT calculations

Vladislav A. Budevich,
Sergei V. Voitekhovich,
Alexander V. Zuraev,
Vadim E. Matulis,
Vitaly E. Matulis,
Alexander S. Lyakhov,
Ludmila S. Ivashkevich and
Oleg A. Ivashkevich

Beilstein J. Org. Chem. 2021, 17, 385–395, doi:10.3762/bjoc.17.34

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Figure 1: 5-Aminotetrazole derivatives.

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Scheme 1: Synthesis of tetrazolium-5-aminides.

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Scheme 2: N-Functionalizations of 1,3-disubstituted tetrazolium-5-aminides 8a,b.

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Figure 2: Molecules of compounds 8a, 10, 11a, and the bistetrazolium cation 9, with displacement ellipsoids d...

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Scheme 3: Possible Lewis structures for the molecule of 8a, with non-Lewis occupancies as % of the total elec...

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Figure 3: Experimental (a) and TD-tHCTHhyb/6-311+G(2d,p) calculated (b) UV–vis spectra of compound 8a in diff...

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Figure 4: Model structures of 8a used for the calculations of the UV–vis spectra: a) In n-hexane and THF, b) ...

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Figure 5: NPA charges (left) and MESP contour map (right) for the molecule of 8a.

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Figure 6: The calculated plots in n-hexane of a) HOMO, b) LUMO, c) electron density difference between the S₁...

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Figure 7: The calculated plots in water of a) HOMO, b) LUMO, c) electron density difference between the S₁ an...

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Published 08 Feb 2021

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