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

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>

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
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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