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Inne
Molecular conformation versus C-H···Ph weak hydrogen bonds in 4-(4-H-1,2,4-triazol-4-yl)-2-X-phenylmethanimine (X=CH3,Cl,Br) crystals.
Autorzy
Rok wydania
2002
Czasopismo
Journal of Molecular Structure
Numer woluminu
641
Strony
175-182
DOI
10.1016/S0022-2860(02)00269-7
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Three 4-(4-H-1,2,4-triazol-4-yl)-2-X-phenylmethanimines where X=CH3 (1), Cl (2), and Br (3) have been synthesised and characterised by spectroscopic, theoretical, and single crystal X-ray methods. Crystallographic analysis showed that conformation of 1 is non-planar whereas of 2 and 3 are planar. In the studied crystals the C–H groups in triazole residues participate in the C–H⋯N hydrogen bonds and additionally in the C–H⋯O (water) hydrogen bond in 2. The aromatic phenyl ring is an acceptor of two intermolecular C–H⋯Ph hydrogen bonds only in 1. Observed non-planar conformation of 1 and results of optimisation of molecular geometry by DFT method suggest that conformation of 1 is highly influenced by very week the C–H⋯Ph hydrogen bonds in studied crystals.
Słowa kluczowe
4-Substituted-1, molecule, 4-triazoles, Crystal structure, DFT calculations, Hydrogen bond
Adres publiczny
https://doi.org/10.1016/S0022-2860(02)00269-7
Strona internetowa wydawcy
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