Synthesis of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer molecule and its characterization by experimental and theoretical methods

Sas E., ÇANKAYA N., Kurt M.

Journal of Molecular Structure, vol.1161, pp.433-441, 2018 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1161
  • Publication Date: 2018
  • Doi Number: 10.1016/j.molstruc.2018.01.088
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.433-441
  • Keywords: DFT, FT-Raman, FT–IR, NMR
  • Uşak University Affiliated: Yes

Abstract

In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer has been synthesized as newly, characterized both experimentally and theoretically. Experimentally, it has been characterized by FT-IR, FT-Raman, 1H and 13C NMR spectroscopy techniques. The theoretical calculations have been performed with Density Functional Theory (DFT) including B3LYP method. The scaled theoretical wavenumbers have been assigned based on total energy distribution (TED). Electronic properties of monomer have been performed using time-dependent TD-DFT/B3LYP/B3LYP/6–311G++(d,p) method. The results of experimental have been compared with theoretical values. Both experimental and theoretical methods have shown that the monomer was suitable for the literature.