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Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F14%3A43887218" target="_blank" >RIV/60076658:12310/14:43887218 - isvavai.cz</a>

  • Result on the web

    <a href="http://www.sciencedirect.com/science/article/pii/S1386142514002200" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142514002200</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.saa.2014.02.033" target="_blank" >10.1016/j.saa.2014.02.033</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene

  • Original language description

    The structure of 2-acetyl-5-chlorothiophene (ACT) has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of ACT (C6H5ClOS) have been examined by the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Reliable vibrational assignments have been investigated by the potential energy distribution analysis. ACT crystallizes in monoclinic space group C2/c with the O,S-cis isomer. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BO - Biophysics

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2014

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

  • ISSN

    1386-1425

  • e-ISSN

  • Volume of the periodical

    127

  • Issue of the periodical within the volume

    JUN 5 2014

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    7

  • Pages from-to

    67-73

  • UT code for WoS article

    000336110500010

  • EID of the result in the Scopus database