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Quantum-topological analysis of electron density in azachalcogenene crystals with aromatic substituents

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Abstract

A theoretical study was carried out to investigate the topological characteristics of electron density (DFT B3LYP/6-311G(d,p) ab initio basis set) for molecules and crystal structures of azachalcogenenes with Ar-S-N=S=N-S-Ar and Ar-S-N=S=N-S-Ar aryl substituents. The characteristics of electron density were determined at the critical points (3, −1) corresponding to the S...S and Se...Se intramolecular contacts, which serve to close the S-N=S=N-S and S-N=S=N-S five-membered rings. The intermolecular interactions in crystals are described from the viewpoint of electron density analysis in the region of S…S, S…N, Se…N, and S…Hal intermolecular short contacts between the atomic pairs of interactant molecules.

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Authors and Affiliations

  1. Chemical Faculty, Chelyabinsk State University, Russia

    E. V. Bartashevich & V. A. Potemkin

  2. Novosibirsk Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences, Russia

    I. Yu. Bagryanskaya

Authors
  1. E. V. Bartashevich
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  2. V. A. Potemkin
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  3. I. Yu. Bagryanskaya
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Correspondence to E. V. Bartashevich.

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__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 4, pp. 808–813, July–August, 2007.

Original Russian Text Copyright © 2007 by E. V. Bartashevich, V. A. Potemkin, and I. Yu. Bagryanskaya

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Bartashevich, E.V., Potemkin, V.A. & Bagryanskaya, I.Y. Quantum-topological analysis of electron density in azachalcogenene crystals with aromatic substituents. J Struct Chem 48, 759–764 (2007). https://doi.org/10.1007/s10947-007-0116-7

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  • DOI: https://doi.org/10.1007/s10947-007-0116-7

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