1
Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
2
Young Researchers and Elite Club, Ardabil Branch, Islamic Azad University, Ardabil, Iran
Abstract
The conformational structure of compound 2-methyl-pyrimidine-4-L was investigated after structure optimization using quantum calculations based on HF and DFT density functional theory at B3LYP level with basic function 6-311++G(d, p). And the most stable conformation structure was determined using energy calculations for the desired compound. Electron transfer in visible-ultraviolet spectroscopy using PCM, energy gap using the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals (FMOs) at gas phase and solvent phase (ethanol and chloroform) have been studied. Also, the natural bonded orbitals have been calculated by DFT/B3LYP/6-311 ++G(d, p) method to investigate the molecular chemical reactivity.
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