Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II)

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• 作者：Subrata Jana ; Klaus Harms ; Antonio Bauz谩 ; Antonio Frontera ; Shouvik Chattopadhyay
• 刊名：Crystal Growth & Design
• 出版年：2015
• 出版时间：January 7, 2015
• 年：2015
• 卷：15
• 期：1
• 页码：257-267
• 全文大小：733K
• ISSN：1528-7505

文摘

This paper describes the one-pot synthesis of two CuBr based coordination polymers, {[Cu(渭₂-L¹)Br]路1.87H₂O}_n (1) and {[Cu(渭₂-L²)Br]路C₄H₁₀O}_n (2), where L¹ = 2,3-dihydro-5,6-bis(4-methoxyphenyl)pyrazine and L²= 5,6-diphenyl-2,3-dihydropyrazine, upon reduction of copper(II) at ambient conditions. The structures have been confirmed by single crystal X-ray diffraction analysis. Both complexes are found to be highly inert toward oxidation. Finally, a density functional theory (DFT) study of the energetic features of several noncovalent interactions observed in the solid state has been analyzed and characterized using Bader鈥檚 theory of 鈥渁toms in molecules鈥?and the cuprophilic interactions in complex 2 using natural bond orbital methodology.