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A quantum topological study of the electron density in monomers and dimers of acyclic azathiens with aromatic substituents

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Abstract

A theoretical study of electron density, ρ(r), and the Laplacian (ab initio, DFT B3LYP/6-31G(d, p) basis set) has been carried out for nine molecules of azathiens with aryl substituents (Ar-N=S=N-Ar1) and for sixteen dimers corresponding to typical arrangements of neighboring molecules in the crystal structures of Ar-N=S=N-Ar1. A dependence was established of the values of the electron density at (3, −1) critical points in the area of inter-stack and intra-stack atom-atom contacts on the internuclear distance.

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Authors and Affiliations

  1. Chelyabinsk State University, Russia

    E. V. Bartashevich, M. R. Abdrakhmanova & V. A. Potemkin

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

    I. Yu. Bagryanskaya

Authors
  1. E. V. Bartashevich
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  2. M. R. Abdrakhmanova
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  3. V. A. Potemkin
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  4. I. Yu. Bagryanskaya
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__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 1, pp. 116–121, January–February, 2006.

Original Russian Text Copyright © 2006 by E. V. Bartashevich, M. R. Abdrakhmanova, V. A. Potemkin, and I. Yu. Bagryanskaya

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Bartashevich, E.V., Abdrakhmanova, M.R., Potemkin, V.A. et al. A quantum topological study of the electron density in monomers and dimers of acyclic azathiens with aromatic substituents. J Struct Chem 47, 114–119 (2006). https://doi.org/10.1007/s10947-006-0275-y

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  • DOI: https://doi.org/10.1007/s10947-006-0275-y

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