The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
Küçük Resim Yok
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
(Graph Presented) The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational insights. The optimized molecular structure, atomic charges, vibrational frequencies and ultraviolet spectral interpretation of ACMP have been studied by performing DFT/B3LYP/6-311++G(df,pd) level of theory. The FT-IR, FT-Raman spectra were recorded in the region 4000-400 cm -1 and 4000-50 cm-1 respectively. The UV absorption spectrum of the compound that dissolved in ethanol and water solution were recorded in the range of 200-400 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Based on the UV spectrum and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. The 1H, 13C and DEPT 135 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using with the Gauge Including Atomic Orbital (GIAO) method and compared with experimental results. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. © 2013 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
2-Amino-4-chloro-6- methoxypyrimidine, DFT, Electronic properties, NMR, Vibrational spectra, Absorption spectroscopy, Calculations, Electronic properties, Electronic structure, Molecular orbitals, Molecular vibrations, Quantum chemistry, Ultraviolet spectroscopy, Vibrational spectra, Water absorption, 2-Amino-4-chloro-6- methoxypyrimidine, Frontier molecular orbitals, Gauge-including atomic orbitals, Molecular electrostatic potentials, Nuclear magnetic resonance chemical shifts, Spectral interpretation, Theoretical calculations, UV absorption spectrum, Nuclear magnetic resonance, 4 amino 2 methoxypyrimidine, 4-amino-2-methoxypyrimidine, cytosine, drug derivative, 2-Amino-4-chloro-6-methoxypyrimidine, article, chemical structure, chemistry, DFT, electron, Electronic properties, halogenation, infrared spectroscopy, nuclear magnetic resonance, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, ultraviolet spectrophotometry, Vibrational spectra, 2-Amino-4-chloro-6-methoxypyrimidine, DFT, Electronic properties, NMR, Vibrational spectra, Cytosine, Electrons, Halogenation, Magnetic Resonance Spectroscopy, Models, Molecular, Quantum Theory, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, 2-Amino-4-chloro-6- methoxypyrimidine, DFT, Electronic properties, NMR, Vibrational spectra, Absorption spectroscopy, Calculations, Electronic properties, Electronic structure, Molecular orbitals, Molecular vibrations, Quantum chemistry, Ultraviolet spectroscopy, Vibrational spectra, Water absorption, 2-Amino-4-chloro-6- methoxypyrimidine, Frontier molecular orbitals, Gauge-including atomic orbitals, Molecular electrostatic potentials, Nuclear magnetic resonance chemical shifts, Spectral interpretation, Theoretical calculations, UV absorption spectrum, Nuclear magnetic resonance, 4 amino 2 methoxypyrimidine, 4-amino-2-methoxypyrimidine, cytosine, drug derivative, 2-Amino-4-chloro-6-methoxypyrimidine, article, chemical structure, chemistry, DFT, electron, Electronic properties, halogenation, infrared spectroscopy, nuclear magnetic resonance, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, ultraviolet spectrophotometry, Vibrational spectra, 2-Amino-4-chloro-6-methoxypyrimidine, DFT, Electronic properties, NMR, Vibrational spectra, Cytosine, Electrons, Halogenation, Magnetic Resonance Spectroscopy, Models, Molecular, Quantum Theory, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
116
