FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical calculation studies on the 6-chloro-4-hydroxy-3-phenyl pyridazine compound
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this work, the study of the6-chloro-4-hydroxy-3-phenyl pyridazine compound, (C-10 H-7 N-2 O Cl with synonym 4-pyridazinol, 6-chloro-3-phenyl-), was verified experimentally by using the Fourier Transformed Infrared (FT-IR), micro-Raman and UV/vis (in N,N-dimethylformamide solvent) spectroscopies. Furthermore, the optimized molecular geometry, conformatinal analysis, vibrational frequencies, the simulated UV/vis spectra (in gas and in N,N-dimethylformamide solvent), H-1 and C-13 NMR chemical shift (in gas, in chloroform and N,N-dimethylformamide in solvents) values, HOMO-LUMO analysis, the molecular electrostatic potehtial (MEP) surface and thermodynamic parameters ofthe6-chloro-4-hydroxy3-phenyl pyridazine compound were calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The comparison of the calculated and vibrational frequencies with the experimental values provides important information about the title compound. (C) 2017 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Ft-Ir Spectroscopy, Micro-Raman Spectroscopy, Uv/Vis Spectroscopy, Dft Calculation Method, H-1 And C-13 Nmr Chemical Shift, 6-Chloro-4-Hydroxy-3-Phenly Pyridazine
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1141
