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  • Title: Infrared spectra and X-ray structure of (tetrazol-5-yl)acetic acid.
    Author: Pagacz-Kostrzewa M, Jesariew D, Podruczna M, Wierzejewska M.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():229-35. PubMed ID: 23474482.
    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.
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