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.