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>Synthesis, Crystal Structure, and Theoretical Studies of a Novel Salen Type Schiff Base N,N'-Bis(4-Bromo-Salicylidene)-Diamine
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Synthesis, Crystal Structure, and Theoretical Studies of a Novel Salen Type Schiff Base N,N'-Bis(4-Bromo-Salicylidene)-Diamine
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机译：Synthesis, Crystal Structure, and Theoretical Studies of a Novel Salen Type Schiff Base N,N'-Bis(4-Bromo-Salicylidene)-Diamine
A new salen-type Schiff base (1), namely, 4-Br-salen = N,N'-bis(4-bromo-salicylidene)-diamine, was synthesized and characterized by Infrared spectroscopy (IR), elemental analysis, and single-crystal X-ray diffraction. Structural analysis indicates the compound crystallizes in the monoclinic structure, P21/c (no. 14), a = 17.4167(16) angstrom, b = 7.3009(7) angstrom, c = 6.0574(4) angstrom, V = 768.73(11) angstrom(3), Z = 2, R-gt(F) = 0.0566, and wR(ref)(F (2)) = 0.1553, which represents the first salen type Schiff base construct from 4-bromosalicylaldehyde. Moreover, density functional theory (DFT) and Hirshfeld surface analysis were performed to better understand the influence of halogen atoms on the electronic structure, molecular properties and three-dimensional structure of this Schiff base.
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