10.1021/cg5013236.s001 Subrata Jana Subrata Jana Klaus Harms Klaus Harms Antonio Bauzá Antonio Bauzá Antonio Frontera Antonio Frontera Shouvik Chattopadhyay Shouvik Chattopadhyay Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II) American Chemical Society 2015 diffraction Bader ambient conditions noncovalent interactions Structures analysis density complex diphenyl Coordination Polymers DFT Study synthesis cuprophilic interactions oxidation molecule CuBr dihydro Situ Reduction crystal coordination polymers L 1 methodology Synthesi Cu bond 2015-01-07 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Synthesis_Structures_and_DFT_Study_of_CuBr_Based_Coordination_Polymers_via_in_Situ_Reduction_of_Copper_II_/2218570 This paper describes the one-pot synthesis of two CuBr based coordination polymers, {[Cu­(μ<sub>2</sub>-L<sup>1</sup>)­Br]·1.87H<sub>2</sub>O}<sub><i>n</i></sub> (<b>1</b>) and {[Cu­(μ<sub>2</sub>-L<sup>2</sup>)­Br]·C<sub>4</sub>H<sub>10</sub>O}<sub><i>n</i></sub> (<b>2</b>), where L<sup>1</sup> = 2,3-dihydro-5,6-bis­(4-methoxyphenyl)­pyrazine and L<sup>2</sup>= 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’s theory of “atoms in molecules” and the cuprophilic interactions in complex <b>2</b> using natural bond orbital methodology.