Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals
Ist Teil von
CrystEngComm, 2011-01, Vol.13 (11), p.3698-3709
Erscheinungsjahr
2011
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Bis-1,2,4-triazole succinic acid (1H-1,2,4-triazole butanedioic acid (2 : 1)) belongs to the family of dicarboxylic acid compounds of nitrogen containing heterocyclic molecules which are expected to exhibit proton conductivity. We determined the crystal structure of the bis-1,2,4-triazole succinic acid complex by X-ray diffraction and compared it with that obtained by semi-empirical molecular orbital calculations. Wave-like layer structure with layers parallel to the (10[2 with combining macron]) plane of the P21/c monoclinic space group was ascribed to the compound and we consider the structure to be formed as a result of a competition between strong specific interaction within a single layer and weak interlayer interactions of the N-H[small pi] type hydrogen bond. The calculated distributions of the charge density as well as the electrostatic potential in the plane parallel to the triazole pentagon are in good agreement with those obtained from XRD data. The powder IR and Raman spectra of the title crystal and additionally of the 1H-1,2,4-triazole and [small beta]-succinic acid crystal were measured. The relation between these vibrational spectra and their relationship with the crystal structures are discussed. Particular attention is paid to the vibrations arising from the hydrogen bonds formed in these crystals.