title: Infrared spectra and X-ray structure of (tetrazol-5-yl)acetic acid.
abstract: The (tetrazol-5-yl)acetic acid crystal was characterized by the X-ray diffraction and FTIR spectroscopic methods. The analysis of the crystal structure reveals that the compound exists in the solid state as 1H-tautomer. The molecules are linked by two types of the intermolecular hydrogen bonds forming an infinite two-dimensional network in the (101) plane. Intramolecular N-H···O hydrogen bonds are also formed in the crystal. The analysis of the FTIR spectra of the crystalline sample and its deuterated analogue, based on the B3LYP/6-311++G(2d,2p) frequency calculations of two model tetramers, has been performed in relation to the obtained crystal structure data.
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland. magdalena.pagacz-kostrzewa@chem.uni.wroc.pl
authors.forename: M
authors.initials: M
authors.lastname: Pagacz-Kostrzewa
authors.forename: D
authors.initials: D
authors.lastname: Jesariew
authors.forename: M
authors.initials: M
authors.lastname: Podruczna
authors.forename: M
authors.initials: M
authors.lastname: Wierzejewska
mesh_terms: D000085:Acetates / Q000737:chemistry*; D019342:Acetic Acid / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013777:Tetrazoles / Q000737:chemistry*; D014732:Vibration
chemical_list: D000085:Acetates; D013777:Tetrazoles; D019342:Acetic Acid