Издательство СО РАН

Издательство СО РАН

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Поиск по журналу

Журнал структурной химии

2013 год, номер 6

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
a_tojiboev@yahoo.com
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
Ключевые слова: quinazoline, electronic structure, high-resolution X-ray diffraction, charge density, topological analysis, dipole moment
Страницы: 980-985
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

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.