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Insight into the chemical bonding and electrostatic potential: A charge density study on a quinazoline derivative

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Abstract

2,3-Trimethylene-3,4-dihydroquinazoline shares the heterocyclic core with natural compounds and synthetic drugs. The hydrochloride of the compound forms excellent dihydrate crystals which have allowed us to collect high-resolution X-ray diffraction data and obtain the experimental charge density. The solid may be understood as built up from pairs of heterocyclic cations and chloride anions; a direct hydrogen bond links the halide to the formally cationic pyrimidine NH group. The hydrate water molecules interact with the anions, forming an infinite chain along the crystallographic a axis between the stacks of the heterocyclic cations. Based on the experimental charge density, a dipole moment of 16.1 Debye is calculated for a pair of the hydrogen-bonded quinazolinium cation and the chloride anion in the extended crystal structure.

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Authors and Affiliations

  1. Department of Physics, Namangan State University, Namangan, Uzbekistan

    A. Tojiboev

  2. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen, Germany

    R. Wang, F. Pan & U. Englert

  3. S. Yunusov Institute of the Chemistry of Plant Substances, Academy of Sciences Uzbekistan, Tashkent, Uzbekistan

    K. Turgunov & R. Okmanov

Authors
  1. A. Tojiboev
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  2. R. Wang
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  3. F. Pan
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  4. U. Englert
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  5. K. Turgunov
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  6. R. Okmanov
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Corresponding author

Correspondence to A. Tojiboev.

Additional information

Original Russian Text © 2013 A. Tojiboev, R. Wang, F. Pan, U. Englert, K. Turgunov, R. Okmanov

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 54, No. 6, pp. 980–985, November–December, 2013.

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Tojiboev, A., Wang, R., Pan, F. et al. Insight into the chemical bonding and electrostatic potential: A charge density study on a quinazoline derivative. J Struct Chem 54, 1012–1017 (2013). https://doi.org/10.1134/S0022476613060036

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  • DOI: https://doi.org/10.1134/S0022476613060036

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