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

PARLAK C., Kesan G., KAZANCI N., Rhyman L., Ramasami P., ALVER Ö., ...More

PHYSICS AND CHEMISTRY OF LIQUIDS, vol.55, no.4, pp.532-540, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 55 Issue: 4
  • Publication Date: 2017
  • Doi Number: 10.1080/00319104.2016.1233182
  • Journal Name: PHYSICS AND CHEMISTRY OF LIQUIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.532-540
  • Keywords: N-methacryloyl-(L)-glutamic acid, DFT, TDDFT, solvent effect, DENSITY-FUNCTIONAL THEORY, UO22+ REMOVAL, SOLVENT, PRECONCENTRATION, HALOGEN, BEADS, MODEL, IONS
  • Anadolu University Affiliated: Yes

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.