Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

• DOI: 10.1016/j.molstruc.2017.06.071
• Publication Date: 2017-06-18T14:15:22Z
• Authors: M.J.M. Campelo; P.T.C. Freire; J. Mendes Filho; T.A. de Toledo; A.M.R. Teixeira; L.E. da Silva; R.R.F. Bento; J.L.B. Faria; P.S. Pizani; G.O.M. Gusmão; H.D.M. Coutinho; M.T.A. Oliveira
• Keywords: Methylene; Quantum Chemistry; Crystal (programming language)

Abstract A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.