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  Physics Express 2014, 4: 13
  Research Article
Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine
  N. Prabavathi, A. Nilufer  
Department of Physics, Sri Sarada College for Women (Autonomous), Salem – 636 016, India
  The FTIR and FT-Raman spectra of 2-amino-4-methoxy-6-methylpyrimidine (AMMP) have been recorded in the region 4000–450 and 4000–100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2-AMMP were obtained by the density functional theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The 1H and 13C NMR spectra have been recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method and their respective linear correlations were obtained. The theoretical UV–visible spectrum of the compound using CIS method and the electronic properties, such as HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (α0) of these novel molecular system and related properties (β, α0 and Δα) of AMMP are calculated using DFT/6-311++G (d,p) method on the finite-field approach. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The change in electron density (ED) in the σ* antibonding orbitals and stabilization energies E(2) have been calculated by natural bond orbital (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen–bonded interactions.
  FTIR; FT-Raman spectra; 2-amino-4-methoxy-6-methylpyrimidine; Vibrational analysis; Frontier molecular orbitals  

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