Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid |
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| Authors: | Cemal Parlak Gürkan Keşan Nadide Kazancı Lydia Rhyman Özgür Alver |
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| Institution: | 1. Department of Physics, Science Faculty, Ege University, Izmir, Turkey;2. Institute of Physics and Biophysics, Faculty of Science, University of South Bohemia, ?eské Budějovice, Czech Republic;3. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, Mauritius;4. Department of Physics, Science Faculty, Anadolu University, Eskisehir, Turkey |
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| Abstract: | 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. |
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| Keywords: | L)-glutamic acid" target="_blank">N-methacryloyl-(L)-glutamic acid DFT TDDFT solvent effect |
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