Ceylan, ÜmitHacıyusufoğlu, Mehmet EminYalçın, Şerife PınarSönmez, MehmetAygün, Muhittin2020-04-302020-04-3020160022-28601872-8014https://doi.org/10.1016/j.molstruc.2016.01.011https://hdl.handle.net/20.500.12684/4736Aygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062; ceylan, umit/0000-0002-1461-9889WOS: 000378100700026A new Schiff base compound, (E)-1((2-hydroxynaphthalen-l-y1) methyleneamino)-5-(4-methoxybenzoy1)-4-(4-methoxyphenyl) pyrimidine-2(1H)-one, formula sum is given by C30H23N3O5, was synthesized and characterized by experimentally and theoretically. Optimized molecular structure was obtained using X-ray diffraction in the ground state. FT-IR, NMR and UV-Vis frequencies have been measured and compared with theoretically obtained data by using by DET/B3LYP method with 6-31G(d) and 6-311++G(d,p) basis set In addition, molecular electrostatic potential (MEP), dipole moments, NBO analysis, atomic charges, HOMO-LUMO and molecular electrostatic potential were computed. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies, H-1 and C-13 NMR chemical shifts show good agreement with experimental values. (C) 2016 Elsevier B.V. All rights reserved.en10.1016/j.molstruc.2016.01.011info:eu-repo/semantics/closedAccessSchiff baseX-ray diffractionDensity functional theoryQuantum chemical calculationsPyrimidineArticle1109209219WOS:000378100700026Q2Q3