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Probing the aromaticity of bis(diazolo)pyrazine radical anions

Andrei Vitalievich Lalov 1
Andrei Vitalievich Lalov
, 
Mikhail Petrovich Egorov 1
Mikhail Petrovich Egorov
, 
Rinat Ravil'evich Aysin 2
Rinat Ravil'evich Aysin
10.1016/j.mencom.2022.11.008
Published 2022-10-21
Communication , Volume 32, Issue 6, 732-734
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Lalov A. V., Egorov M. P., Aysin R. R. Probing the aromaticity of bis(diazolo)pyrazine radical anions // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 732-734.
GOST all authors (up to 50) Copy
Lalov A. V., Egorov M. P., Aysin R. R. Probing the aromaticity of bis(diazolo)pyrazine radical anions // Mendeleev Communications. 2022. Vol. 32. No. 6. pp. 732-734.
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TY - JOUR
DO - 10.1016/j.mencom.2022.11.008
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.008
TI - Probing the aromaticity of bis(diazolo)pyrazine radical anions
T2 - Mendeleev Communications
AU - Lalov, Andrei Vitalievich
AU - Egorov, Mikhail Petrovich
AU - Aysin, Rinat Ravil'evich
PY - 2022
DA - 2022/10/21
PB - Mendeleev Communications
SP - 732-734
IS - 6
VL - 32
ER -
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@article{2022_Lalov,
author = {Andrei Vitalievich Lalov and Mikhail Petrovich Egorov and Rinat Ravil'evich Aysin},
title = {Probing the aromaticity of bis(diazolo)pyrazine radical anions},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.008},
number = {6},
pages = {732--734},
doi = {10.1016/j.mencom.2022.11.008}
}
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Lalov, Andrei Vitalievich, et al. “Probing the aromaticity of bis(diazolo)pyrazine radical anions.” Mendeleev Communications, vol. 32, no. 6, Oct. 2022, pp. 732-734. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.11.008.

Keywords

aromaticity degree
bis(diazolo)pyrazines
molecular magnet
open shell aromaticity
quantum chemical calculations
radical anions

Abstract

The aromaticity of a series of heterocyclic radical anions of bis(diazolo)pyrazine type, X(CN)2N2(CN)2Y (X, Y = O, S, Se, Te) was explored by the methods of electron density of delocalized bonds (EDDB) and gauge-included magnetically induced currents (GIMIC). The existence of T-aromaticity that encloses the entire molecule, which was due to delocalization of seven β-electrons, was shown. The degree of aromaticity depends on the nature of the X(Y) heteroatom and varies in the series S > O > Se > Te.

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