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Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems

Ekaterina Vladimirovna Bartashevich 1
Ekaterina Vladimirovna Bartashevich
, 
Svetlana Èduardovna Mukhitdinova 1
Svetlana Èduardovna Mukhitdinova
, 
Vladinir Grigor'evich Tsirelson 1, 2
Vladinir Grigor'evich Tsirelson
10.1016/j.mencom.2021.09.029
Published 2021-09-08
Communication , Volume 31, Issue 5, 680-683
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Bartashevich E. V., Mukhitdinova S. È., Tsirelson V. G. Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems // Mendeleev Communications. 2021. Vol. 31. No. 5. pp. 680-683.
GOST all authors (up to 50) Copy
Bartashevich E. V., Mukhitdinova S. È., Tsirelson V. G. Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems // Mendeleev Communications. 2021. Vol. 31. No. 5. pp. 680-683.
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TY - JOUR
DO - 10.1016/j.mencom.2021.09.029
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.029
TI - Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems
T2 - Mendeleev Communications
AU - Bartashevich, Ekaterina Vladimirovna
AU - Mukhitdinova, Svetlana Èduardovna
AU - Tsirelson, Vladinir Grigor'evich
PY - 2021
DA - 2021/09/08
PB - Mendeleev Communications
SP - 680-683
IS - 5
VL - 31
ER -
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@article{2021_Bartashevich,
author = {Ekaterina Vladimirovna Bartashevich and Svetlana Èduardovna Mukhitdinova and Vladinir Grigor'evich Tsirelson},
title = {Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.029},
number = {5},
pages = {680--683},
doi = {10.1016/j.mencom.2021.09.029}
}
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Bartashevich, Ekaterina Vladimirovna, et al. “Bond orders and electron delocalization indices for S–N, S–C and S–S bonds in 1,2,3-dithiazole systems.” Mendeleev Communications, vol. 31, no. 5, Sep. 2021, pp. 680-683. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.09.029.

Keywords

1,2,3-dithiazoles
bond orders
disulfide bond
electron delocalization indices
turning radii

Abstract

A parametric QTAIM-based (topological) model of bond orders and a modification of the Pauling bond order model are proposed for N,S-containing heterocycles, in particular, for 1,2,3-dithiazoles and 1,2,3-dithiazolium systems, which are prone to the formation of stable radicals and therefore are promising compounds in photovoltaics. These models have been parameterized for covalent S–N, S–C and S–S bonds using the electron delocalization indices. A modified Pauling’s bond order model uses turning radii, that is, the distances within which the potential acting on an electron in a system still tends to return that electron to the atomic basin, and avoids the need to choose the hybridization state of bound atoms arbitrarily.

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