Dominant Role of C-Br⊙⊙⊙ N Halogen Bond in Molecular Self-Organization. Crystallographic and Quantum-Chemical Study of Schiff-Base-Containing Triazoles

…, Z Ciunik, K Drabent, Z Latajka, J Panek

Index: Berski, Slawomir; Ciunik, Zbigniew; Drabent, Krzysztof; Latajka, Zdzislaw; Panek, Jaroslaw Journal of Physical Chemistry B, 2004 , vol. 108, # 33 p. 12327 - 12332

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Citation Number: 42

Abstract

Three Schiff-base-containing triazole derivatives have been synthesized and investigated by X-ray crystallography. Structural motifs (zigzag or linear chains) formed in the solid state are stabilized by C-Br⊙⊙⊙ N halogen bond interactions, while hydrogen bonds do not seem to play a significant role in the molecular self-organization of studied compounds. Quantum- chemical studies confirm that these interactions are sufficient to account for both the ...