Synthesis, molecular structure and spectroscopic characterization of (E)-1-((2-hydroxynaphthalen-1-y1) methyleneamino)-5-(4-methoxybenzoy1)-4-(4-methoxyphenyl) pyrimidine-2(1H)-one with experimental techniques and theoretical calculations

CEYLAN Ü., Haciyusufoglu M. E., Yalcinc S. P., SÖNMEZ M., AYGÜN M.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1109
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.molstruc.2016.01.011
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.209-219
  • Anahtar Kelimeler: Schiff base, X-ray diffraction, Density functional theory, Quantum chemical calculations, Pyrimidine, 1ST-ORDER HYPERPOLARIZABILITY ANALYSIS, DENSITY-FUNCTIONAL THEORY, SCHIFF-BASES, ANTIMICROBIAL ACTIVITY, MANNICH-BASES, HARTREE-FOCK, FT-IR, DFT, NMR, NBO
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

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.