JOURNAL OF MOLECULAR STRUCTURE, cilt.1109, ss.209-219, 2016 (SCI-Expanded)
A 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.