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
Yükleniyor...
Dosyalar
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Aygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062; ceylan, umit/0000-0002-1461-9889
WOS: 000378100700026
WOS: 000378100700026
Anahtar Kelimeler
Schiff base, X-ray diffraction, Density functional theory, Quantum chemical calculations, Pyrimidine
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1109
