INSIGHT INTO THE CHEMICAL BONDING AND ELECTROSTATIC POTENTIAL: A CHARGE DENSITY STUDY ON A QUINAZOLINE DERIVATIVE
A. Tojiboev1, R. Wang2, F. Pan2, U. Englert2, K. Turgunov3, R. Okmanov3
1Namangan State University, Namangan, Uzbekistan
2Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen, Germany
3S.Yunusov Institute of the Chemistry of Plant Substances, Academy of Sciences Uzbekistan, Tashkent, Uzbekistan
Keywords: quinazoline, electronic structure, high-resolution X-ray diffraction, charge density, topological analysis, dipole moment
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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