Diorganyl dichalcogenides with intramolecular coordination interactions: the synthesis and structure of bis(4,6-dimethylpyrimidin-2-yl) diselenide

作者：Borisov A V^*; Matsulevich Zh V; Osmanov V K; Borisova G N; Chizhov A O; Mammadova G Z; Maharramov A M; Aisin R R; Khrustalev V N

来源：Russian Chemical Bulletin, 2013, 62(11): 2462-2466.

• bis(4,6-dimethylpyrimidin-2-yl) diselenide
• synthesis
• molecular structure
• crystal structure
• X-ray diffraction analysis
• quantum chemical calculations

Bis(4,6-dimethylpyrimidin-2-yl) diselenide, a new representative of dihetaryl diselenides, was obtained by successively treating selenourea with hydrochloric acid, acetylacetone, potassium hydroxide, and the system iodine-potassium iodide. The unusual planar trans-conformation of this compound (X-ray diffraction data) is stabilized by intramolecular attractive nonvalent Se center dot center dot center dot N interactions (Se center dot center dot center dot N, 2.926(1) angstrom) and stacking of the pi-systems of the aromatic heterocycles (the centers of the pyrimidine rings are spaced apart at 3.365(2) angstrom). The energy parameters of the factors that make the molecular structure flattened were estimated by quantum chemical DFT calculations.

• 出版日期2013-11