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1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00081735" target="_blank" >RIV/00216224:14310/15:00081735 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.molstruc.2015.03.051" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2015.03.051</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molstruc.2015.03.051" target="_blank" >10.1016/j.molstruc.2015.03.051</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study

  • Original language description

    We report the preparation and results of vibrational spectral analysis, which were obtained using both FT-IR and FT-Raman spectroscopy, for three 1-alkyl-1-methylpiperazine-1, 4-diium salts (AMPSs), where alkyl is benzyl 4a, n-octadecyl 4b, and methyl 4c, respectively. These were prepared by multistep synthesis from piperazine. The acid-base study of AMPSs was performed and corresponding acid-base constants were obtained. Single crystals of AMPSs suitable for XRD-analysis were obtained and analyzed. Thecomplete vibrational assignments of wavenumbers were made on the basis of a potential energy distribution. The HOMO and LUMO analysis was used to determine the charge transfer within the molecules. The calculated first hyperpolarizabilities of AMPSs 4a-4c are 48.34, 57.77 and 123.41 times that of urea.

  • Czech name

  • Czech description

Classification

  • Type

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

  • CEP classification

    CC - Organic chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/2A-1TP1%2F090" target="_blank" >2A-1TP1/090: New catalysts and reagents for sustainable green syntheses and combinatorial syntheses</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2015

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Molecular Structure

  • ISSN

    0022-2860

  • e-ISSN

  • Volume of the periodical

    1094

  • Issue of the periodical within the volume

    August

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    27

  • Pages from-to

    210-236

  • UT code for WoS article

    000355714800023

  • EID of the result in the Scopus database