title: The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine.
abstract: 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 (1)H, (13)C 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.
authors: Department of Physics, Afyon Kocatepe University, 03040 Afyonkarahisar, Turkey.
authors: Z
authors: Z
authors: Cinar
authors: M
authors: M
authors: Karabacak
authors: M
authors: M
authors: Cinar
authors: M
authors: M
authors: Kurt
authors: P
authors: P
authors: Chinna Babu
authors: N
authors: N
authors: Sundaraganesan
mesh_terms: D003596:Cytosine / Q000031:analogs & derivatives* / Q000737:chemistry; D004583:Electrons; D054879:Halogenation; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C010534:4-amino-2-methoxypyrimidine; D003596:Cytosine
keywords: 2-Amino-4-chloro-6-methoxypyrimidine; DFT; Electronic properties; NMR; Vibrational spectra