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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Physics and Chemistry of Liquids

ISSN

0031-9104

e-ISSN

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Svazek periodika

55

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

532-540

Kód UT WoS článku

000399466200011

EID výsledku v databázi Scopus

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