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Inne
Dominant role of C-Br···N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles.
Autorzy
Rok wydania
2004
Czasopismo
Journal of Physical Chemistry B
Numer woluminu
108
Strony
12327-12332
DOI
10.1021/jp049742v
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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 arrangement of structural motifs and very short Br···N distances observed experimentally. It is also shown that Br···N interactions can lead to generally shorter donor−acceptor distances than Cl···N contacts.
Adres publiczny
https://doi.org/10.1021/jp049742v