Crystal packing, high-temperature phase transition, second-order nonlinear optical and biological activities in a hybrid material: [(S)C7H16N2][CuBr4]

Abstract The directed synthesis of non-centrosymmetric copper (II) bromo-complex has been achieved through the use of homochiral organic molecule. Reaction containing (S)-(−)-3-aminoquinuclidine, CuBr 2 , HBr and H 2 O were subjected to mild hydrothermal conditions, resulting in the growth of single crystals of [(S) C 7 H 16 N 2 ][CuBr 4 ]. The compound crystallizes in the non polar space group P 2 1 2 1 2 1 (No. 19), which exhibits the enantiomorphic crystal class 222 ( D 2 ). In the crystal structure, the tetrabromocuprate(II) anion is connected to three organic cations through N H … Br hydrogen bonds to form cation-anion-cation molecular units, which are held together by means of offset face-to-face interactions to give one-dimensional chains. DSC measurements indicated that the compound [(S) C 7 H 16 N 2 ][CuBr 4 ] underwent a reversible phase transition at 80 °C. [(S) C 7 H 16 N 2 ][CuBr 4 ] is more than 1.2 times as efficient as KDP in second harmonic generation; making it a potentially attractive material for non-linear optical applications. The synthesized product was also screened for in vitro antioxidant and antimicrobial activities, while showing favorable antioxidant activities against DPPH as well as the discoloration of β-carotene.