Structural and spectroscopicalstudiesonL-phenylalanine L- phenylalaninium-benzoic acid
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چکیده
The Infrared spectrum of L-phenylalanine L-phenylalaninium-benzoic acid (LPB) was recorded and analyzed in the region 4000–400 cm. Optimized geometrical structures and harmonic vibrational frequencies have been computed by the B3 based (B3LYP) density functional method using 6-31+G (d, p). The calculated first hyperpolarizability is comparable with the reported value of similar structures and may be an attractive object for further studies on non-linear optics. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule.
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