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Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F17%3A43895483" target="_blank" >RIV/60076658:12310/17:43895483 - isvavai.cz</a>

  • Result on the web

    <a href="http://www.tandfonline.com/doi/full/10.1080/00319104.2016.1233182?scroll=top&needAccess=true" target="_blank" >http://www.tandfonline.com/doi/full/10.1080/00319104.2016.1233182?scroll=top&needAccess=true</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/00319104.2016.1233182" target="_blank" >10.1080/00319104.2016.1233182</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

  • Original language description

    Conformers of N-methacryloyl-(L)-glutamic acid (MAGA, C9H13NO5) in the gas phase, benzene or methanol environment were searched by the density functional theory (DFT) and time-dependent DFT. Selected conformational isomers based on potential energy surface analysis were studied by considering the structural and electronic properties. B3LYP functional, and HF and MP2 levels were used with the 6-31+G(d,p), 6-311+G(3df,p) and aug-cc-pVDZ basis sets. We explored the effect of medium on the conformational preferences, UV spectra and frontier molecular orbitals of the conformers. The outcomes of this research will be useful for future studies including moieties analogous to MAGA.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2017

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Physics and Chemistry of Liquids

  • ISSN

    0031-9104

  • e-ISSN

  • Volume of the periodical

    55

  • Issue of the periodical within the volume

    4

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    9

  • Pages from-to

    532-540

  • UT code for WoS article

    000399466200011

  • EID of the result in the Scopus database